UCSF

ZINC01566827

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 14 No

Popular Name: BRN 2099441; Benzenamine, N,N-bis(2-chloroethyl)-4-methyl-; CCRIS 2844; LS-154316; N,N-Bis(2-chloroethyl)-4-methylaniline; N,N-Bis(2-chloroethyl)-4-methylbenzenamine; N,N-Bis(2-chloroethyl)-p-toluidine; NSC 294980; p-N,N-Di(2-chloroethyl)toluidine; p-Tolu BRN 2099441; Benzenamine, N,N-bi…

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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) 3.70 1.34 -2.78 0 1 0 3 232.154 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5977062 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 630 0.62 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 170 0.68 Functional ≤ 10μM
Z80667-1-O AA8 (cluster #1 Of 2), Other Other 3200 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80667 Z80667 AA8 2900 0.55 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 410 0.64 Functional ≤ 10μM
Z80578 Z80578 UV4 170 0.68 Functional ≤ 10μM

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