UCSF

ZINC58569055

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 26 No

Popular Name: 4-[(3S)-2-(3-chloro-4-cyano-phenyl)-3-isopropyl-3,4-dihydropyrazol-5-yl]benzoic 4-[(3S)-2-(3-chloro-4-cyano-phen…

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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) 5.06 12.07 -50 0 5 -1 80 366.828 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 383 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 383 0.35 Functional ≤ 10μM

Rings

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

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