UCSF

ZINC04654957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 21st, 2005 25 Yes

Popular Name: BRD-K78280988-001-02-2 BRD-K78280988-001-02-2

Find On: PubMed — Wikipedia — Google

CAS Number: 150314-34-4

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) 6.37 10.35 -8.97 2 3 0 49 349.559 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 598 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 53.4 0.41 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 53 0.41 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 53.4 0.41 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 53 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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