UCSF

ZINC49722544

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2010 41 No

Popular Name: (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-oxo-1-(2-tritiophenyl) (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3…

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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) 2.30 6.78 -48.48 4 10 -1 160 566.558 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 150 0.23 Binding ≤ 1μM
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 127 0.24 Binding ≤ 1μM
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 127 0.24 Binding ≤ 10μM
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 150 0.23 Binding ≤ 10μM
NPCL1_MOUSE Q6T3U4 Niemann-Pick C1-like Protein 1, Mouse 1200 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Trafficking of dietary sterols

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