UCSF

ZINC05033987

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 17th, 2006 29 No

Popular Name: N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide N-[1-(3,4-dimethoxyphenyl)ethyli…

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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) 3.01 -0.97 -18.93 2 8 0 97 394.431 7 ↓

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 1330 0.28 Binding ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 200 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1800 0.28 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 300 0.31 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 300 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SPHK1_HUMAN Q9NYA1 Sphingosine Kinase 1, Human 1330 0.28 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 300 0.31 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 200 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1300 0.28 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 300 0.31 Functional ≤ 10μM
Z80559 Z80559 U251 500 0.30 Functional ≤ 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% )