Natural Product: NPC327831

Natural Product ID:  NPC327831
Common Name:   Asp-Asp
IUPAC Name:   (2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]butanedioic acid
Synonyms:   Asp-Asp
Molecular Formula:   C8H12N2O7
Standard InCHIKey:  FRYULLIZUDQONW-IMJSIDKUSA-N
Standard InCHI:  InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m0/s1
Canonical SMILES:  OC(=O)C[C@@H](C(=O)O)N=C([C@H](CC(=O)O)N)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO30193 Mycoplasma genitalium Species Mycoplasmataceae Bacteria PMID[22817898]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT4644 Individual Protein Glutamate carboxypeptidase II Rattus norvegicus Inhibition = 42 % 11462970
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens Ki = 410000 nM 14667225
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens Ki = 410000 nM 15974593
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens EC50 = 990000 nM 16759105
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens IC50 = 630000 nM 16759105
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens Ratio = 100 16759105
NPT1037 Individual Protein Solute carrier family 15 member 2 Homo sapiens Ki = 150000 nM 21741846
NPT1037 Individual Protein Solute carrier family 15 member 2 Homo sapiens Ki = 151356.12 nM 21741846
NPT1240 Individual Protein Solute carrier family 15 member 1 Rattus norvegicus Ki = 990000 nM 11007306
NPT1241 Individual Protein Oligopeptide transporter, kidney isoform Rattus norvegicus Ki = 150000 nM 11007306

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC327831 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.88 High Similarity NPC153370
0.8431 Intermediate Similarity NPC227850
0.82 Intermediate Similarity NPC208793
0.82 Intermediate Similarity NPC285322
0.8039 Intermediate Similarity NPC297220
0.8 Intermediate Similarity NPC316889
0.8 Intermediate Similarity NPC321118
0.7719 Intermediate Similarity NPC325985
0.7627 Intermediate Similarity NPC321536
0.7593 Intermediate Similarity NPC328378
0.7547 Intermediate Similarity NPC136159
0.75 Intermediate Similarity NPC329495
0.75 Intermediate Similarity NPC143722
0.7414 Intermediate Similarity NPC38463
0.7414 Intermediate Similarity NPC313263
0.7377 Intermediate Similarity NPC322206
0.7333 Intermediate Similarity NPC321468
0.7333 Intermediate Similarity NPC317143
0.7333 Intermediate Similarity NPC320598
0.7333 Intermediate Similarity NPC254541
0.7333 Intermediate Similarity NPC327748
0.7333 Intermediate Similarity NPC316826
0.7258 Intermediate Similarity NPC327252
0.7241 Intermediate Similarity NPC322573
0.7213 Intermediate Similarity NPC327170
0.7213 Intermediate Similarity NPC329564
0.7213 Intermediate Similarity NPC321419
0.7193 Intermediate Similarity NPC190184
0.7193 Intermediate Similarity NPC197087
0.7188 Intermediate Similarity NPC470108
0.7167 Intermediate Similarity NPC176164
0.7167 Intermediate Similarity NPC189301
0.7143 Intermediate Similarity NPC289691
0.7143 Intermediate Similarity NPC319175
0.7077 Intermediate Similarity NPC470109
0.7069 Intermediate Similarity NPC322091
0.7069 Intermediate Similarity NPC60672
0.7059 Intermediate Similarity NPC121517
0.7059 Intermediate Similarity NPC326992
0.7059 Intermediate Similarity NPC326212
0.7059 Intermediate Similarity NPC237525
0.7059 Intermediate Similarity NPC168375
0.7059 Intermediate Similarity NPC66043
0.7037 Intermediate Similarity NPC309658
0.7031 Intermediate Similarity NPC325597
0.7031 Intermediate Similarity NPC174304
0.7 Intermediate Similarity NPC318260
0.7 Intermediate Similarity NPC317147
0.697 Remote Similarity NPC470110
0.6852 Remote Similarity NPC329263
0.6842 Remote Similarity NPC125736
0.68 Remote Similarity NPC69179
0.6792 Remote Similarity NPC167986
0.6792 Remote Similarity NPC291186
0.6774 Remote Similarity NPC473599
0.6757 Remote Similarity NPC314466
0.6716 Remote Similarity NPC319046
0.6667 Remote Similarity NPC132307
0.6667 Remote Similarity NPC126925
0.6667 Remote Similarity NPC325097
0.6618 Remote Similarity NPC126779
0.6613 Remote Similarity NPC43169
0.6613 Remote Similarity NPC93861
0.6613 Remote Similarity NPC112224
0.6613 Remote Similarity NPC327895
0.6552 Remote Similarity NPC327239
0.6545 Remote Similarity NPC327698
0.6545 Remote Similarity NPC118459
0.6491 Remote Similarity NPC140872
0.6491 Remote Similarity NPC93081
0.6441 Remote Similarity NPC322946
0.6429 Remote Similarity NPC213876
0.6429 Remote Similarity NPC136476
0.6429 Remote Similarity NPC49952
0.6429 Remote Similarity NPC185755
0.6415 Remote Similarity NPC53449
0.6393 Remote Similarity NPC10915
0.6379 Remote Similarity NPC324825
0.6379 Remote Similarity NPC316231
0.6379 Remote Similarity NPC112890
0.6364 Remote Similarity NPC198301
0.6364 Remote Similarity NPC315744
0.6364 Remote Similarity NPC43264
0.6364 Remote Similarity NPC145658
0.6338 Remote Similarity NPC315897
0.6333 Remote Similarity NPC263065
0.6333 Remote Similarity NPC189178
0.6316 Remote Similarity NPC316168
0.6308 Remote Similarity NPC477644
0.6275 Remote Similarity NPC21290
0.6275 Remote Similarity NPC116709
0.6275 Remote Similarity NPC272614
0.6271 Remote Similarity NPC137958
0.6271 Remote Similarity NPC315977
0.6271 Remote Similarity NPC273330
0.625 Remote Similarity NPC476248
0.6226 Remote Similarity NPC327250
0.6197 Remote Similarity NPC328457
0.619 Remote Similarity NPC278209
0.6167 Remote Similarity NPC29950
0.6167 Remote Similarity NPC19576
0.6154 Remote Similarity NPC63621
0.6154 Remote Similarity NPC177191
0.6143 Remote Similarity NPC472579
0.614 Remote Similarity NPC248970
0.614 Remote Similarity NPC306238
0.6102 Remote Similarity NPC174246
0.6102 Remote Similarity NPC152451
0.6102 Remote Similarity NPC170739
0.6102 Remote Similarity NPC270805
0.6102 Remote Similarity NPC43204
0.6102 Remote Similarity NPC84636
0.6102 Remote Similarity NPC226027
0.6102 Remote Similarity NPC62045
0.6102 Remote Similarity NPC162620
0.6102 Remote Similarity NPC245027
0.6102 Remote Similarity NPC193989
0.6102 Remote Similarity NPC93888
0.6094 Remote Similarity NPC190385
0.6087 Remote Similarity NPC118524
0.6061 Remote Similarity NPC273037
0.6038 Remote Similarity NPC18188
0.6034 Remote Similarity NPC181588
0.6 Remote Similarity NPC114990
0.6 Remote Similarity NPC114517
0.6 Remote Similarity NPC81647
0.5968 Remote Similarity NPC183845
0.5968 Remote Similarity NPC279661
0.5902 Remote Similarity NPC200550
0.5902 Remote Similarity NPC155156
0.589 Remote Similarity NPC55274
0.5882 Remote Similarity NPC57420
0.5882 Remote Similarity NPC88898
0.5882 Remote Similarity NPC106216
0.5873 Remote Similarity NPC2801
0.5873 Remote Similarity NPC102815
0.5846 Remote Similarity NPC328447
0.5833 Remote Similarity NPC477642
0.5833 Remote Similarity NPC17244
0.5821 Remote Similarity NPC118429
0.5806 Remote Similarity NPC317815
0.5763 Remote Similarity NPC101249
0.5763 Remote Similarity NPC204364
0.5738 Remote Similarity NPC329181
0.5738 Remote Similarity NPC319110
0.5735 Remote Similarity NPC105297
0.5733 Remote Similarity NPC472595
0.5733 Remote Similarity NPC192521
0.5714 Remote Similarity NPC37681
0.5714 Remote Similarity NPC326808
0.5714 Remote Similarity NPC254482
0.5714 Remote Similarity NPC219143
0.5714 Remote Similarity NPC317691
0.5714 Remote Similarity NPC110533
0.5714 Remote Similarity NPC226265
0.5714 Remote Similarity NPC325534
0.5694 Remote Similarity NPC193280
0.5694 Remote Similarity NPC314273
0.5686 Remote Similarity NPC260324
0.5676 Remote Similarity NPC477641
0.5676 Remote Similarity NPC477643
0.5676 Remote Similarity NPC320865
0.566 Remote Similarity NPC9294
0.5652 Remote Similarity NPC226453
0.5652 Remote Similarity NPC103130
0.5645 Remote Similarity NPC202525
0.5634 Remote Similarity NPC135539
0.5634 Remote Similarity NPC196359
0.5634 Remote Similarity NPC78312
0.5634 Remote Similarity NPC221764
0.5616 Remote Similarity NPC476291
0.5616 Remote Similarity NPC478256
0.5616 Remote Similarity NPC476285
0.5614 Remote Similarity NPC276294
0.5606 Remote Similarity NPC11433
0.5606 Remote Similarity NPC245346
0.5606 Remote Similarity NPC302003

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC327831 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.88 High Similarity NPD8614 Approved
0.82 Intermediate Similarity NPD8610 Approved
0.7903 Intermediate Similarity NPD1429 Clinical (unspecified phase)
0.7759 Intermediate Similarity NPD9433 Approved
0.76 Intermediate Similarity NPD8609 Approved
0.7258 Intermediate Similarity NPD575 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD8785 Approved
0.7097 Intermediate Similarity NPD574 Approved
0.7069 Intermediate Similarity NPD9419 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD348 Approved
0.6818 Remote Similarity NPD886 Clinical (unspecified phase)
0.6792 Remote Similarity NPD8804 Approved
0.6792 Remote Similarity NPD8805 Approved
0.6716 Remote Similarity NPD4241 Registered
0.6716 Remote Similarity NPD337 Discontinued
0.6714 Remote Similarity NPD366 Approved
0.6667 Remote Similarity NPD8798 Approved
0.6618 Remote Similarity NPD4242 Approved
0.6579 Remote Similarity NPD7643 Phase 1
0.6552 Remote Similarity NPD329 Discontinued
0.6491 Remote Similarity NPD8808 Approved
0.6491 Remote Similarity NPD8809 Approved
0.6441 Remote Similarity NPD9441 Phase 2
0.6429 Remote Similarity NPD8982 Approved
0.6429 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6379 Remote Similarity NPD9044 Approved
0.6364 Remote Similarity NPD4829 Discontinued
0.6338 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6338 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6333 Remote Similarity NPD9204 Approved
0.6333 Remote Similarity NPD9205 Approved
0.6316 Remote Similarity NPD8209 Phase 2
0.6316 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6275 Remote Similarity NPD8211 Approved
0.6275 Remote Similarity NPD8210 Phase 3
0.6271 Remote Similarity NPD8872 Phase 3
0.6271 Remote Similarity NPD8871 Approved
0.6167 Remote Similarity NPD8846 Approved
0.6167 Remote Similarity NPD61 Approved
0.6167 Remote Similarity NPD8847 Approved
0.614 Remote Similarity NPD8870 Approved
0.614 Remote Similarity NPD8801 Approved
0.6102 Remote Similarity NPD9017 Approved
0.6102 Remote Similarity NPD9018 Approved
0.6102 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6102 Remote Similarity NPD8802 Approved
0.6102 Remote Similarity NPD8624 Approved
0.6102 Remote Similarity NPD9021 Approved
0.6102 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6094 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6087 Remote Similarity NPD2263 Discontinued
0.6076 Remote Similarity NPD3733 Clinical (unspecified phase)
0.6066 Remote Similarity NPD8851 Phase 1
0.6038 Remote Similarity NPD8623 Phase 1
0.6034 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6 Remote Similarity NPD9451 Clinical (unspecified phase)
0.5965 Remote Similarity NPD9658 Clinical (unspecified phase)
0.5932 Remote Similarity NPD9213 Approved
0.5932 Remote Similarity NPD9214 Phase 3
0.5932 Remote Similarity NPD8873 Approved
0.589 Remote Similarity NPD1147 Phase 2
0.5846 Remote Similarity NPD9661 Approved
0.5833 Remote Similarity NPD9230 Discontinued
0.5821 Remote Similarity NPD9014 Approved
0.5806 Remote Similarity NPD9386 Approved
0.5806 Remote Similarity NPD8849 Clinical (unspecified phase)
0.5806 Remote Similarity NPD9420 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8869 Approved
0.5765 Remote Similarity NPD4261 Phase 1
0.5763 Remote Similarity NPD8866 Approved
0.5763 Remote Similarity NPD8867 Approved
0.5714 Remote Similarity NPD8215 Approved
0.5714 Remote Similarity NPD8952 Approved
0.5714 Remote Similarity NPD8217 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8216 Approved
0.5714 Remote Similarity NPD8214 Approved
0.5694 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5692 Remote Similarity NPD9425 Approved
0.569 Remote Similarity NPD397 Phase 2
0.5676 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5652 Remote Similarity NPD9048 Approved
0.5652 Remote Similarity NPD9046 Phase 3
0.5652 Remote Similarity NPD9047 Approved
0.5652 Remote Similarity NPD9045 Approved
0.5634 Remote Similarity NPD8868 Approved
0.5634 Remote Similarity NPD8842 Clinical (unspecified phase)
0.5606 Remote Similarity NPD8865 Approved

Structure

External Identifiers

PubChem CID   471583
ChEMBL   CHEMBL17171
ZINC  

Physicochemical Properties

Molecular Weight:  248.06
ALogP:  -1.7955
MLogP:  1.35
XLogP:  -4.712
# Rotatable Bonds:  12
Polar Surface Area:  170.51
# H-Bond Aceptor:  9
# H-Bond Donor:  5
# Rings:  0
# Heavy Atoms:  17

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs