UCSF

ZINC13672964

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 Yes

Popular Name: N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]metha N-[(3S,4R,5R)-3-butyl-3-ethyl-4-…

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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) 4.08 5.75 -20.1 2 6 0 101 465.637 7 ↓
Hi High (pH 8-9.5) 4.08 5.83 -47.22 1 6 -1 103 464.629 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 600 0.28 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 600 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Recycling of bile acids and salts

Rings

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

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