UCSF

ZINC40951608

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 29 No

Popular Name: 2-(4-chlorophenyl)-N-[(1S)-1-[[(E)-N'-cyano-N-(2-methyl-3-pyridyl)carbamimidoyl]amino]-2,2-dimethyl- 2-(4-chlorophenyl)-N-[(1S)-1-[[(…

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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) 3.68 13.75 -12.71 3 7 0 102 412.925 8 ↓
Mid Mid (pH 6-8) 3.68 14.19 -41.86 3 7 0 106 412.925 8 ↓
Mid Mid (pH 6-8) 3.68 14.03 -18.31 3 7 0 102 412.925 8 ↓
Mid Mid (pH 6-8) 3.68 12.11 -11.56 3 7 0 102 412.925 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 31.6227766 0.36 Functional ≤ 10μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 39.8107171 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

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