UCSF

ZINC66073850

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 35 Yes

Popular Name: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-2-cyclohexyl-N-(4-hydroxycyclohexyl)aceta (2S)-2-[2-(4-chlorophenyl)-5,6-d…

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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) 6.19 10.79 -16.62 2 5 0 67 502.005 5 ↓
Lo Low (pH 4.5-6) 6.19 12.2 -37.62 3 5 1 68 503.013 5 ↓

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 7300 0.21 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 41 0.30 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 41 0.30 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7300 0.21 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 300 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
PPARA activates gene expression
Recycling of bile acids and salts
Synthesis of bile acids and bile salts
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Voltage gated Potassium channels

Rings

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

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