UCSF

ZINC64549584

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

Popular Name: (5R,5aR,8aS,9S)-9-(1-anthrylamino)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isoben (5R,5aR,8aS,9S)-9-(1-anthrylamin…

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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) 5.61 12.73 -18.72 2 8 0 95 575.617 5 ↓

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 8300 0.17 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8200 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8300 0.17 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 8200 0.17 Functional ≤ 10μM

Rings

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

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