UCSF

ZINC12149791

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 29th, 2008 27 Yes

Popular Name: N-[(4-chlorophenyl)methyl]-1-[7-methoxy-2-(3-thienyl)-3-quinolyl]methanamine N-[(4-chlorophenyl)methyl]-1-[7-…

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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) 5.02 -1.02 -56.39 2 3 1 39 395.935 6 ↓
Lo Low (pH 4.5-6) 5.02 -0.94 -110.28 3 3 2 40 396.943 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-1-E G-protein Coupled Bile Acid Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 580 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 580 0.32 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 4300 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events

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

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