UCSF

ZINC54186689

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 1st, 2010 20 Yes

Popular Name: 3-((4-(Trifluoromethyl)phenyl)amino)benzoic acid 3-((4-(Trifluoromethyl)phenyl)am…

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CAS Number: 1284180-11-5

Other Names:

N/A

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) 4.71 8.37 -52.32 1 3 -1 52 280.225 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 62 0.50 Binding ≤ 1μM
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 62 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid metabolism and transport
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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