UCSF

ZINC13512057

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 30 Yes

Popular Name: N-(3,4-dimethylphenyl)-2-[[4-(2-furylmethyl)-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl]acetam N-(3,4-dimethylphenyl)-2-[[4-(2-…

Find On: PubMed — Wikipedia — Google

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) 4.14 11.64 -14.93 1 7 0 86 422.51 7 ↓

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 631 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 630.957344 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 2.51188643 0.40 Functional ≤ 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% )