UCSF

ZINC53313650

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 34 Yes

Popular Name: [(1S,6R)-4-(7-fluoroquinazolin-2-yl)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1S,6R)-4-(7-fluoroquinazolin-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) 3.52 13.96 -20.67 0 8 0 80 457.513 3 ↓

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 4 0.35 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 98 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 136 0.28 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

Rings

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

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