UCSF

ZINC03819618

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 31 No

Popular Name: azepino[4,5-b]indole-5-carboxylicacid,3-(3,4-difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethyl-,ethylester azepino[4,5-b]indole-5-carboxyli…

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CAS Number: 629662-23-3

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) 4.31 3.83 -10.84 1 5 0 62 424.447 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 21 0.35 Binding ≤ 1μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 21 0.35 Binding ≤ 10μM
NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 12 0.36 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

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

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