UCSF

ZINC00386697

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 17 No

Popular Name: methyl 4-(3,4-dichloroanilino)-4-oxo-2-butenoate methyl 4-(3,4-dichloroanilino)-4…

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Other Names:

MFCD01172531

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) 2.78 0.93 -10.06 1 4 0 55 274.103 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 370 0.53 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 4800 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80874 Z80874 CEM (T-cell Leukemia) 4800 0.44 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 370 0.53 Functional ≤ 10μM

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