UCSF

ZINC49525621

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2010 27 Yes

Popular Name: 4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide 4-benzhydryl-N-butyl-1,4-diazepa…

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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) 5.32 13.13 -42.33 2 4 1 37 366.529 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
NMUR1-1-E Neuromedin-U Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
NMUR2-1-E Neuromedin-U Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 10000 0.26 Binding ≤ 10μM
NMUR1_HUMAN Q9HB89 Neuromedin-U Receptor 1, Human 10000 0.26 Binding ≤ 10μM
NMUR2_HUMAN Q9GZQ4 Neuromedin-U Receptor 2, Human 10000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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