UCSF

ZINC58568873

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 30 No

Popular Name: 4-[(3R)-3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzonitrile 4-[(3R)-3-(4-fluorophenyl)-5-(2-…

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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) 4.39 10.51 -19.03 1 6 0 85 398.397 3 ↓
Hi High (pH 8-9.5) 4.85 7.87 -54.09 0 6 -1 88 397.389 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 29 0.35 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.34 Functional ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 29 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 29 0.35 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 58 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Rings

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

No pre-computed analogs available. Try a structural similarity search.