UCSF

ZINC27711059

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2009 35 Yes

Popular Name: N-[2-[(2S)-2-(2-aminoethyl)pyrrolidin-1-yl]ethyl]-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)-4-methy N-[2-[(2S)-2-(2-aminoethyl)pyrro…

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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) 4.19 8.02 -52.78 4 7 1 87 517.481 9 ↓
Hi High (pH 8-9.5) 4.19 9.98 -37.8 4 7 1 87 517.481 9 ↓
Mid Mid (pH 6-8) 4.19 10.34 -113.09 5 7 2 88 518.489 9 ↓

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 380 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 380 0.26 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 380 0.26 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% )