UCSF

ZINC02037381

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 21 Yes

Popular Name: 4,4'-(Cyclohexylidenemethylene)diphenol 4,4'-(Cyclohexylidenemethylene)d…

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CAS Numbers: 5189-40-2 , [5189-40-2]

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) 4.66 -1.67 -5.44 2 2 0 40 280.367 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5 0.55 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 5 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4.5 0.56 Functional ≤ 10μM
Z80231 Z80231 MCF7S (Breast Carcinoma Cells) 4.51 0.56 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.