UCSF

ZINC13558398

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 19 No

Popular Name: 3-(2-chloroethyl)-1-(4-hexylphenyl)urea 3-(2-chloroethyl)-1-(4-hexylphen…

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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) 4.93 8.02 -9.88 2 3 0 41 282.815 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 7100 0.38 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 5000 0.39 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6100 0.38 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 8200 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 7100 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 5000 0.39 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 6100 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 8200 0.37 Functional ≤ 10μM

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