UCSF

ZINC26835202

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 36 Yes

Popular Name: (2S)-2-[[4-[(2-amino-4-hydroxy-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]pent (2S)-2-[[4-[(2-amino-4-hydroxy-q…

Find On: PubMed — Wikipedia — Google

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) -0.73 7.42 -134.96 4 11 -2 184 493.451 10 ↓
Hi High (pH 8-9.5) -0.27 6.33 -180.19 3 11 -3 187 492.443 10 ↓
Lo Low (pH 4.5-6) -0.73 6.3 -83.63 5 11 -1 182 494.459 10 ↓

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 9 0.31 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1100 0.23 Functional ≤ 10μM
Z80199-1-O L1210 (R7A) (cluster #1 Of 1), Other Other 6200 0.20 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 600 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 8.91250938 0.31 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 9 0.31 Binding ≤ 1μM
TYSY_MOUSE P07607 Thymidylate Synthase, Mouse 9 0.31 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 8.91250938 0.31 Binding ≤ 10μM
Z81133 Z81133 L1210 (1565) 600 0.24 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1100 0.23 Functional ≤ 10μM
Z80199 Z80199 L1210 (R7A) 6200 0.20 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% )

No pre-computed analogs available. Try a structural similarity search.