UCSF

ZINC28567075

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 36 No

Popular Name: N-[3-[[(6aS,8S,13aS)-6a,8,13-trimethyl-8,13a-dihydro-7H-[1]benzazepino[3,2-c]quinolin-6-yl]amino]pro N-[3-[[(6aS,8S,13aS)-6a,8,13-tri…

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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) 3.17 12.1 -266.45 9 6 4 90 494.772 12 ↓
Hi High (pH 8-9.5) 3.18 9.53 -165.01 8 6 3 86 493.764 12 ↓
Hi High (pH 8-9.5) 3.18 10.58 -178.72 8 6 3 88 493.764 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 9100 0.20 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1000 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 9100 0.20 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 1000 0.23 Functional ≤ 10μM

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