UCSF

ZINC66066355

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 16 Yes

Popular Name: 7-hydroxy-3,4,5,10-tetrahydro-2H-azepino[3,4-b]indol-1-one 7-hydroxy-3,4,5,10-tetrahydro-2H…

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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) 1.58 0.89 -10.51 3 4 0 65 216.24 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 130 0.60 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 130 0.60 Binding ≤ 10μM

Rings

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

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