UCSF

ZINC34705109

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 24th, 2009 34 No

Popular Name: (2S,4S)-3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-N-(2-pyridylmethyl)thiazolidine-4-carboxamide (2S,4S)-3-(4-tert-butylbenzoyl)-…

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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) 4.03 11.56 -11.9 1 5 0 62 477.605 6 ↓
Lo Low (pH 4.5-6) 4.03 11.97 -41.19 2 5 1 64 478.613 6 ↓

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 7490 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 7490 0.21 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% )