UCSF

ZINC13864551

Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2008 21 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) -1.65 1.48 -248.04 10 6 4 107 303.495 13
Hi High (pH 8-9.5) -1.65 -0.13 -110.57 8 6 2 100 301.479 13
Mid Mid (pH 6-8) -1.65 1.09 -162.3 9 6 3 105 302.487 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 38 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 38 0.49 Functional ≤ 10μM

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