UCSF

ZINC40587782

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 9th, 2010 34 Yes

Popular Name: (3S)-1-[[4-[2-(2-methoxyphenyl)ethyl-[(3R)-pyrrolidin-3-yl]carbamoyl]phenyl]methyl]piperidine-3-carb (3S)-1-[[4-[2-(2-methoxyphenyl)e…

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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) 1.93 9 -88.67 5 7 2 94 466.626 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MBTP1-1-E Membrane-bound Transcription Factor Site-1 Protease (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MBTP1_HUMAN Q14703 Membrane-bound Transcription Factor Site-1 Protease, Human 160 0.28 Binding ≤ 1μM
MBTP1_HUMAN Q14703 Membrane-bound Transcription Factor Site-1 Protease, Human 160 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ATF6-alpha activates chaperones
Regulation of cholesterol biosynthesis by SREBP (SREBF)

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