UCSF

ZINC13512099

Substance Information

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

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 11.69 -15.25 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 794 0.28 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.41 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.27 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 794.328235 0.28 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 1.58489319 0.41 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2000 0.27 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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