UCSF

ZINC09686365

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 7th, 2007 34 Yes

Popular Name: N-[[1-(p-tolylmethyl)pyrrolidin-3-yl]methyl]-1-[6-(2-thienyl)pyridazin-3-yl]-piperidine-4-carboxamid N-[[1-(p-tolylmethyl)pyrrolidin-…

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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) 4.56 -2.68 -48.89 2 6 1 62 476.67 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 5800 0.22 Binding ≤ 10μM
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 5800 0.22 Binding ≤ 10μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 1100 0.25 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Binding and entry of HIV virion
Chemokine receptors bind chemokines
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )