UCSF

ZINC29128228

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 34 Yes

Popular Name: (2S)-1-[3-(1-methylbenzimidazol-2-yl)propanoyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide (2S)-1-[3-(1-methylbenzimidazol-…

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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) 4.34 14.82 -22.92 1 6 0 67 452.558 6 ↓
Mid Mid (pH 6-8) 4.34 15.21 -37.76 2 6 1 68 453.566 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.32 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 15 0.32 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.8 0.37 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 15 0.32 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.8 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Orexin and neuropeptides FF and QRFP bind to their respective receptors

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

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