UCSF

ZINC01823282

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 32 Yes

Popular Name: 2-(butylsulfanyl)-3-(2-phenylethyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one 2-(butylsulfanyl)-3-(2-phenyleth…

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Other Names:

MFCD01175100

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) 6.95 1.28 -7.81 0 3 0 34 444.644 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-3-E Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 25 0.33 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 25 0.33 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% )