UCSF

ZINC58569131

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 28 Yes

Popular Name: N-(1-adamantyl)-6-bromo-4-oxo-1-prop-2-ynyl-quinoline-3-carboxamide N-(1-adamantyl)-6-bromo-4-oxo-1-…

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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) 3.93 11.41 -12.53 1 4 0 51 439.353 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 3210 0.27 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 49.8 0.37 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 3210 0.27 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 49.8 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

Rings

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

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