UCSF

ZINC12492969

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 31 Yes

Popular Name: N-[(1R)-2-(benzylamino)-2-oxo-1-(2-thienyl)ethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide N-[(1R)-2-(benzylamino)-2-oxo-1-…

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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) 4.38 2.64 -16.68 1 4 0 49 442.462 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 1200 0.27 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 7300 0.23 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 700 0.28 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 9000 0.23 Functional ≤ 10μM
Z80933-1-O HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 7100 0.23 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 4200 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 1200 0.27 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 9000 0.23 Functional ≤ 10μM
Z80933 Z80933 HEY (Ovarian Carcinoma Cells) 7100 0.23 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 7300 0.23 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 4200 0.24 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 700 0.28 Functional ≤ 10μM

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