UCSF

ZINC00206382

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 20 Yes

Popular Name: 4-[[4-(4-CHLOROPHENYL)-2-THIAZOLYL]AMINO]PHENOL 4-[[4-(4-CHLOROPHENYL)-2-THIAZOL…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1177741-83-1 , 312636-16-1

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) 4.86 6.6 -7.31 2 3 0 45 302.786 3 ↓

Vendor Notes

Note Type Comments Provided By
Target S1P Receptor Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERA-1-E Transitional Endoplasmic Reticulum ATPase (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7800 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9100 0.35 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8200 0.36 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8600 0.35 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other Other 8900 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TERA_HUMAN P55072 Transitional Endoplasmic Reticulum ATPase, Human 70 0.50 Binding ≤ 1μM
TERA_HUMAN P55072 Transitional Endoplasmic Reticulum ATPase, Human 1200 0.41 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7800 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 9100 0.35 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 8200 0.36 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 8600 0.35 Functional ≤ 10μM
Z80253 Z80253 MEF (Embryonic Fibroblast Cells) 8900 0.35 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Hedgehog ligand biogenesis
Hh ligand biogenesis disease
HSF1 activation

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