UCSF

ZINC45337239

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 29th, 2010 36 Yes

Popular Name: 2-methyl-N-[(1R)-1-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,5-diphenyl-pyrrole-3-carboxamid 2-methyl-N-[(1R)-1-methyl-2-(4-p…

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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) 3.87 16.78 -48.75 2 7 1 67 481.624 7 ↓
Mid Mid (pH 6-8) 3.87 14.43 -13.9 1 7 0 66 480.616 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1995 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX3_RAT P49654 P2X Purinoceptor 3, Rat 1995.26231 0.22 Functional ≤ 10μM

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