UCSF

ZINC03975560

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 42 No

Popular Name: DNC009740 DNC009740

Find On: PubMed — Wikipedia — Google

CAS Number: [190448-57-8]

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) 2.47 -6.56 -58.57 4 10 -1 159 584.548 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A0MJA4-1-E Niemann-Pick C1-like 1 Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.24 Binding ≤ 10μM
A0MJA5-1-E Niemann-Pick C1-like 1 Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.25 Binding ≤ 10μM
NPCL1-1-E Niemann-Pick C1-like Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A0MJA5_MACMU A0MJA5 Niemann-Pick C1-like 1 Protein, Macmu 30 0.25 Binding ≤ 1μM
A0MJA4_CANFA A0MJA4 Niemann-Pick C1-like 1 Protein, Canine 60 0.24 Binding ≤ 1μM
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 300 0.22 Binding ≤ 1μM
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 180 0.22 Binding ≤ 1μM
A0MJA5_MACMU A0MJA5 Niemann-Pick C1-like 1 Protein, Macmu 30 0.25 Binding ≤ 10μM
A0MJA4_CANFA A0MJA4 Niemann-Pick C1-like 1 Protein, Canine 60 0.24 Binding ≤ 10μM
NPCL1_HUMAN Q9UHC9 Niemann-Pick C1-like Protein 1, Human 300 0.22 Binding ≤ 10μM
NPCL1_RAT Q6T3U3 Niemann-Pick C1-like Protein 1, Rat 180 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Trafficking of dietary sterols

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