UCSF

ZINC26978621

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 36 Yes

Popular Name: 3-[(1S)-1-[[4-(2-amino-4-hydroxy-6-methyl-quinazolin-5-yl)sulfanylbenzoyl]amino]-2-hydroxy-2-oxo-eth 3-[(1S)-1-[[4-(2-amino-4-hydroxy…

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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) 3.02 8.48 -137.88 4 10 -2 181 502.508 7 ↓
Hi High (pH 8-9.5) 3.47 7.4 -185.14 3 10 -3 184 501.5 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 50 0.28 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1200 0.23 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 500 0.25 Functional ≤ 10μM
Z81217-1-O LY3.7.2C TK-/- Cell Lines (cluster #1 Of 1), Other Other 700 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 50 0.28 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1200 0.23 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 500 0.25 Functional ≤ 10μM
Z81217 Z81217 LY3.7.2C TK-/- Cell Lines 700 0.24 Functional ≤ 10μM

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

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