UCSF

ZINC13864543

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 19 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) -2.62 -0.66 -252.14 11 6 4 118 277.457 13
Hi High (pH 8-9.5) -2.62 -1.39 -109.24 9 6 2 114 275.441 13
Hi High (pH 8-9.5) -2.62 -2.35 -99.44 9 6 2 111 275.441 13
Mid Mid (pH 6-8) -2.62 -1.05 -166.45 10 6 3 116 276.449 13

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 144 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 144 0.50 Functional ≤ 10μM

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