UCSF

ZINC13551760

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 38 Yes

Popular Name: (2S)-2-[5-[methyl-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methyl]amino]-1-oxo-isoindolin-2-yl]pe (2S)-2-[5-[methyl-[(3-methyl-1-o…

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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) 0.27 13.81 -136.7 1 10 -2 150 512.522 8 ↓
Lo Low (pH 4.5-6) 0.27 11.68 -75.84 2 10 -1 147 513.53 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5405851; US5661155; US5663337; US6090941; WO1991019700A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.31 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
TYSY_HUMAN P04818 Thymidylate Synthase, Human 2.5 0.32 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 2.5 0.32 Binding ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 0.2 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% )