UCSF

ZINC04859565

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 8th, 2006 19 No

Popular Name: 2-benzothiazol-2-yl-3-(2-pyridyl)prop-2-enenitrile 2-benzothiazol-2-yl-3-(2-pyridyl…

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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) 2.60 8.21 -16.33 0 3 0 50 263.325 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103204-1-O A427 (cluster #1 Of 4), Other Other 6050 0.38 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 6650 0.38 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 6470 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4340 0.40 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 5690 0.39 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 8270 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 6650 0.38 Functional ≤ 10μM
Z103204 Z103204 A427 6050 0.38 Functional ≤ 10μM
Z80112 Z80112 DAN-G 6470 0.38 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4340 0.40 Functional ≤ 10μM
Z80473 Z80473 SISO 5690 0.39 Functional ≤ 10μM
Z80604 Z80604 YAPC 8270 0.37 Functional ≤ 10μM

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