UCSF

ZINC13864561

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 26 Yes

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) -1.64 -0.1 -193.33 11 7 3 136 368.546 15
Hi High (pH 8-9.5) -1.64 -1.48 -103.43 10 7 2 132 367.538 15
Hi High (pH 8-9.5) -1.64 -0.49 -113.55 10 7 2 135 367.538 15

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 116 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 116 0.37 Functional ≤ 10μM

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