UCSF

ZINC09176388

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 12th, 2007 31 No

Popular Name: N-[(2-hydroxy-1-naphthyl)methyleneamino]-5-(2-naphthyl)-1H-pyrazole-3-carboxamide N-[(2-hydroxy-1-naphthyl)methyle…

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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) 5.67 8.9 -15.73 3 6 0 90 406.445 4 ↓
Hi High (pH 8-9.5) 5.68 9.61 -66.81 2 6 -1 93 405.437 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SPHK1-1-E Sphingosine Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1060 0.27 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3800 0.24 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1000 0.27 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 4400 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 5700 0.24 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other Other 5000 0.24 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SPHK1_HUMAN Q9NYA1 Sphingosine Kinase 1, Human 1060 0.27 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3800 0.24 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 4400 0.24 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 5700 0.24 Functional ≤ 10μM
Z80253 Z80253 MEF (Embryonic Fibroblast Cells) 5000 0.24 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Association of TriC/CCT with target proteins during biosynthesis
Sphingolipid de novo biosynthesis
VEGFR2 mediated cell proliferation

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