UCSF

ZINC05218485

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 26th, 2006 27 No

Popular Name: 2,10-diaza-9-(6-chloro-2-fluorophenyl)-5,5,13-trimethyltricyclo[9.4.0.0<3,8>]pentadeca-1(15),3(8),11(12),13-tetraen-7-one 2,10-diaza-9-(6-chloro-2-fluorop…

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CAS Number: 1022722-41-3

Other Names:

MFCD00170694

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) 5.51 -0.05 -8.73 2 3 0 41 384.882 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 300 0.34 Binding ≤ 10μM
NMBR-1-E Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 300 0.34 Binding ≤ 1μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 300 0.34 Binding ≤ 10μM
NMBR_HUMAN P28336 Neuromedin B Receptor, Human 5500 0.27 Functional ≤ 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% )