UCSF

ZINC43019116

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 26 No

Popular Name: (6S,9S)-6-(2-chloro-6-fluoro-phenyl)-3,9-dimethyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin- (6S,9S)-6-(2-chloro-6-fluoro-phe…

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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) 5.10 10.08 -9 2 3 0 41 370.855 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 450 0.34 Binding ≤ 1μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 450 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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