UCSF

ZINC36175770

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 37 Yes

Popular Name: GW1843 GW1843

Find On: PubMed — Wikipedia — Google

CAS Number: 139987-54-5

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.03 12.11 -140.59 2 10 -2 158 498.495 8 ↓
Lo Low (pH 4.5-6) 0.03 10.13 -77.5 3 10 -1 156 499.503 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5661155; US5663337; US6090941 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 710 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 23 0.29 Binding ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 27 0.29 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 0.1 0.38 Binding ≤ 1μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 23 0.29 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 27 0.29 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 0.1 0.38 Binding ≤ 10μM
E2QDN0_ECOLX E2QDN0 Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase), Ecolx 23 0.29 Binding ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 0.3 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
E2F mediated regulation of DNA replication
G1/S-Specific Transcription
Pyrimidine biosynthesis

Analogs ( Draw Identity 99% 90% 80% 70% )