UCSF

ZINC03136211

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 30th, 2006 23 Yes

Popular Name: 3-(3,4-dichlorophenyl)-1-(2-methyl-4-quinolyl)-urea 3-(3,4-dichlorophenyl)-1-(2-meth…

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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) 5.10 -1.96 -11.32 2 4 0 54 346.217 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 2050 0.35 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 2), Other Other 10000 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 2050 0.35 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 10000 0.30 ADME/T ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.