UCSF

ZINC58538380

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 29 Yes

Popular Name: (6aR,9S,10aR)-6,6-dimethyl-3-(BLAHylmethyl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol (6aR,9S,10aR)-6,6-dimethyl-3-(BL…

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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) 3.28 5.41 -37.18 3 5 1 63 400.539 2 ↓
Hi High (pH 8-9.5) 3.28 3.5 -6.47 2 5 0 62 399.531 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_MOUSE P47936 Cannabinoid CB2 Receptor, Mouse 7500 0.25 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 5000 0.26 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.