UCSF

ZINC03930679

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 22 No

Popular Name: 5-[Bis-2(Chloro-Ethyl)-Amino]-2,4-Dintro-Benzamide 5-[Bis-2(Chloro-Ethyl)-Amino]-2,…

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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) 1.84 -0.61 -15.93 2 9 0 137 351.146 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.31e-03 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 1850 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80133 Z80133 EMT6 (Mammary Carcinoma Cells) 1850 0.36 Functional ≤ 10μM

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