UCSF

ZINC19891882

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 12th, 2008 39 No

Popular Name: (2R)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino] (2R)-2-[[4-[(2,7-dimethyl-4-oxo-…

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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) -0.36 8.35 -128.43 2 12 -2 171 530.52 10 ↓
Hi High (pH 8-9.5) 0.10 7.3 -186.37 1 12 -3 174 529.512 10 ↓
Lo Low (pH 4.5-6) -0.36 8.45 -88.74 3 12 -1 173 531.528 10 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1017800A1; WO1999015648A1 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 15 0.28 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 960 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 15 0.28 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 15 0.28 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 960 0.22 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% )