UCSF

ZINC13512522

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Substance Information

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

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

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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) 4.09 10.99 -16.94 1 7 0 86 446.891 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 1000 0.28 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 1000 0.28 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 39.8107171 0.35 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% )

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