UCSF

ZINC66165902

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 43 No

Popular Name: (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-[3-(2-morpholinoethyl)anilino]-5a,8,8a,9-tetrah (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5…

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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) 3.32 7.84 -17.06 2 10 0 108 588.657 8 ↓
Mid Mid (pH 6-8) 3.32 10.11 -53.38 3 10 1 109 589.665 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5 0.27 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5.1 0.27 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.48 0.30 Functional ≤ 10μM

Rings

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

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