Natural Product: NPC185755

Natural Product ID:  NPC185755
Common Name:   Cystine
IUPAC Name:   (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
Synonyms:   Cystine
Molecular Formula:   C6H12N2O4S2
Standard InCHIKey:  LEVWYRKDKASIDU-IMJSIDKUSA-N
Standard InCHI:  InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Canonical SMILES:  N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N
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
NPO1797 Homo sapiens Species Hominidae Eukaryota blood Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid Geigy Scientific Tables, 8th Rev edition. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.
NPO1797 Homo sapiens Species Hominidae Eukaryota DOI[10.1038/nbt.2488]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19309105]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO29555 Evodiae fructus NA NA NA TCMSP*
NPO3330 Capsellae herba NA NA NA TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO27952 Rhizoma dioscoreae NA NA NA TCMSP*
NPO2088 Bamusaeconcretiosilicea NA NA NA TCMSP*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO15147 Ficus simplicissima Species Moraceae Eukaryota TCMID*
NPO23234 Ageratum conyzoides Species Asteraceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 29934.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Ratio IC50 = 1.45 21657271
NPT2 Others Unspecified IC50 = 2140000 nM 21657271
NPT2 Others Unspecified IC50 = 3120000 nM 21657271
NPT2 Others Unspecified Potency 334.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 2.4 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 334.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 375.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 375.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 301.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 266 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 301.1 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 301.1 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 88.2 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 55.6 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 62.4 nM PubChem BioAssay data set

  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 NPC185755 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
1.0 High Similarity NPC213876
0.913 High Similarity NPC125736
0.913 High Similarity NPC114990
0.8667 High Similarity NPC49952
0.8667 High Similarity NPC228932
0.8667 High Similarity NPC136476
0.8605 High Similarity NPC254482
0.8605 High Similarity NPC110533
0.8605 High Similarity NPC317691
0.8605 High Similarity NPC326808
0.8478 Intermediate Similarity NPC204364
0.8125 Intermediate Similarity NPC152451
0.8125 Intermediate Similarity NPC170739
0.8125 Intermediate Similarity NPC193989
0.8085 Intermediate Similarity NPC118187
0.7959 Intermediate Similarity NPC319175
0.7917 Intermediate Similarity NPC318523
0.7692 Intermediate Similarity NPC102815
0.766 Intermediate Similarity NPC191136
0.7647 Intermediate Similarity NPC317815
0.7556 Intermediate Similarity NPC121517
0.7556 Intermediate Similarity NPC168375
0.7556 Intermediate Similarity NPC237525
0.7556 Intermediate Similarity NPC326992
0.7556 Intermediate Similarity NPC53449
0.7556 Intermediate Similarity NPC326212
0.75 Intermediate Similarity NPC145235
0.75 Intermediate Similarity NPC198196
0.7442 Intermediate Similarity NPC116709
0.7442 Intermediate Similarity NPC272614
0.7442 Intermediate Similarity NPC21290
0.7321 Intermediate Similarity NPC321419
0.7292 Intermediate Similarity NPC329263
0.7273 Intermediate Similarity NPC63621
0.7234 Intermediate Similarity NPC291186
0.7234 Intermediate Similarity NPC167986
0.7143 Intermediate Similarity NPC306238
0.7143 Intermediate Similarity NPC248970
0.7143 Intermediate Similarity NPC297220
0.7091 Intermediate Similarity NPC283786
0.7091 Intermediate Similarity NPC82239
0.7083 Intermediate Similarity NPC198301
0.7083 Intermediate Similarity NPC132307
0.7083 Intermediate Similarity NPC325097
0.7083 Intermediate Similarity NPC126925
0.7 Intermediate Similarity NPC181588
0.7 Intermediate Similarity NPC136159
0.6949 Remote Similarity NPC289691
0.6939 Remote Similarity NPC208793
0.6939 Remote Similarity NPC285322
0.6939 Remote Similarity NPC118459
0.6939 Remote Similarity NPC327698
0.6863 Remote Similarity NPC140872
0.6863 Remote Similarity NPC153370
0.6863 Remote Similarity NPC93081
0.6833 Remote Similarity NPC325597
0.6833 Remote Similarity NPC174304
0.6809 Remote Similarity NPC66043
0.6731 Remote Similarity NPC324825
0.6731 Remote Similarity NPC316231
0.6731 Remote Similarity NPC112890
0.6667 Remote Similarity NPC9294
0.6667 Remote Similarity NPC316168
0.6667 Remote Similarity NPC126779
0.6667 Remote Similarity NPC219143
0.6667 Remote Similarity NPC329495
0.6667 Remote Similarity NPC226265
0.6667 Remote Similarity NPC16947
0.6604 Remote Similarity NPC315977
0.6604 Remote Similarity NPC137958
0.6604 Remote Similarity NPC273330
0.6508 Remote Similarity NPC319046
0.6471 Remote Similarity NPC309658
0.6429 Remote Similarity NPC327831
0.6415 Remote Similarity NPC328378
0.6415 Remote Similarity NPC270805
0.6415 Remote Similarity NPC62045
0.6415 Remote Similarity NPC226027
0.6415 Remote Similarity NPC245027
0.6415 Remote Similarity NPC162620
0.6415 Remote Similarity NPC174246
0.6415 Remote Similarity NPC286989
0.6415 Remote Similarity NPC84636
0.6415 Remote Similarity NPC93888
0.6415 Remote Similarity NPC43204
0.6383 Remote Similarity NPC18188
0.6364 Remote Similarity NPC190184
0.6364 Remote Similarity NPC197087
0.6364 Remote Similarity NPC114517
0.6316 Remote Similarity NPC325985
0.625 Remote Similarity NPC321118
0.625 Remote Similarity NPC322091
0.625 Remote Similarity NPC183845
0.625 Remote Similarity NPC279661
0.625 Remote Similarity NPC316889
0.625 Remote Similarity NPC60672
0.62 Remote Similarity NPC107645
0.619 Remote Similarity NPC126681
0.617 Remote Similarity NPC69179
0.614 Remote Similarity NPC10915
0.614 Remote Similarity NPC2801
0.6119 Remote Similarity NPC315897
0.6034 Remote Similarity NPC38463
0.6 Remote Similarity NPC321536
0.5932 Remote Similarity NPC278209
0.5902 Remote Similarity NPC177191
0.5902 Remote Similarity NPC143722
0.5893 Remote Similarity NPC155156
0.5893 Remote Similarity NPC200550
0.5882 Remote Similarity NPC276294
0.5862 Remote Similarity NPC322573
0.5833 Remote Similarity NPC189301
0.5833 Remote Similarity NPC176164
0.5833 Remote Similarity NPC216443
0.5806 Remote Similarity NPC322206
0.5769 Remote Similarity NPC323974
0.5738 Remote Similarity NPC316826
0.5738 Remote Similarity NPC327748
0.5738 Remote Similarity NPC321468
0.5738 Remote Similarity NPC320598
0.5738 Remote Similarity NPC317143
0.5738 Remote Similarity NPC254541
0.5667 Remote Similarity NPC317147
0.5667 Remote Similarity NPC318260
0.5652 Remote Similarity NPC14778
0.5645 Remote Similarity NPC329564
0.5645 Remote Similarity NPC68974
0.5645 Remote Similarity NPC327170
0.5636 Remote Similarity NPC227850
0.5636 Remote Similarity NPC327542

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC185755 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
1.0 High Similarity NPD8982 Approved
0.8696 High Similarity NPD8873 Approved
0.8605 High Similarity NPD8215 Approved
0.8605 High Similarity NPD8214 Approved
0.8125 Intermediate Similarity NPD9021 Approved
0.8125 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD8802 Approved
0.7959 Intermediate Similarity NPD9025 Approved
0.7647 Intermediate Similarity NPD8849 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD329 Discontinued
0.75 Intermediate Similarity NPD9020 Approved
0.75 Intermediate Similarity NPD8801 Approved
0.7442 Intermediate Similarity NPD8211 Approved
0.7442 Intermediate Similarity NPD8210 Phase 3
0.7234 Intermediate Similarity NPD8805 Approved
0.7234 Intermediate Similarity NPD8804 Approved
0.72 Intermediate Similarity NPD9213 Approved
0.72 Intermediate Similarity NPD9214 Phase 3
0.7143 Intermediate Similarity NPD8870 Approved
0.7083 Intermediate Similarity NPD8798 Approved
0.7 Intermediate Similarity NPD8810 Clinical (unspecified phase)
0.6964 Remote Similarity NPD8848 Approved
0.6939 Remote Similarity NPD8610 Approved
0.6863 Remote Similarity NPD8808 Approved
0.6863 Remote Similarity NPD8614 Approved
0.6863 Remote Similarity NPD8809 Approved
0.6833 Remote Similarity NPD348 Approved
0.6774 Remote Similarity NPD4241 Registered
0.6731 Remote Similarity NPD9044 Approved
0.6724 Remote Similarity NPD902 Approved
0.6667 Remote Similarity NPD9420 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8216 Approved
0.6667 Remote Similarity NPD4242 Approved
0.6667 Remote Similarity NPD8209 Phase 2
0.6613 Remote Similarity NPD886 Clinical (unspecified phase)
0.6604 Remote Similarity NPD8872 Phase 3
0.6604 Remote Similarity NPD8871 Approved
0.6538 Remote Similarity NPD8577 Discontinued
0.6508 Remote Similarity NPD337 Discontinued
0.6415 Remote Similarity NPD9017 Approved
0.6415 Remote Similarity NPD9018 Approved
0.6415 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6415 Remote Similarity NPD8624 Approved
0.64 Remote Similarity NPD8869 Approved
0.6383 Remote Similarity NPD8623 Phase 1
0.6364 Remote Similarity NPD8851 Phase 1
0.6364 Remote Similarity NPD8785 Approved
0.6364 Remote Similarity NPD9386 Approved
0.6327 Remote Similarity NPD8609 Approved
0.625 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6212 Remote Similarity NPD2262 Clinical (unspecified phase)
0.619 Remote Similarity NPD7371 Approved
0.6119 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6102 Remote Similarity NPD9433 Approved
0.5962 Remote Similarity NPD397 Phase 2
0.5873 Remote Similarity NPD364 Discontinued
0.5769 Remote Similarity NPD9019 Approved
0.5763 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5763 Remote Similarity NPD8979 Approved
0.5763 Remote Similarity NPD8980 Approved
0.5714 Remote Similarity NPD51 Approved
0.5714 Remote Similarity NPD7368 Approved
0.5714 Remote Similarity NPD7367 Approved
0.5625 Remote Similarity NPD8597 Approved

Structure

External Identifiers

PubChem CID   67678;6992103
ChEMBL   CHEMBL590540
ZINC  

Physicochemical Properties

Molecular Weight:  240.02
ALogP:  -1.0892
MLogP:  1.24
XLogP:  -3.312
# Rotatable Bonds:  11
Polar Surface Area:  177.24
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  14

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Similar NPs/Drugs