UCSF

ZINC01530833

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 23 Yes

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

CAS Number: 521-35-7

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) 6.81 10.27 -7.12 1 2 0 29 310.437 4 ↓

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 308 0.40 Binding ≤ 10μM
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 96 0.43 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Functional ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 261 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 308 0.40 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 211.2 0.41 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 126.4 0.42 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 308 0.40 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 211.2 0.41 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 126.4 0.42 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 120 0.42 Functional ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 261.2 0.40 Functional ≤ 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% )