UCSF

ZINC44430307

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 25th, 2010 40 No

Popular Name: [4-[bis(2-chloroethyl)amino]phenyl] [4-[bis(2-chloroethyl)amino]phenyl]

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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) 8.06 14.91 -31.64 3 7 1 77 576.504 11 ↓
Hi High (pH 8-9.5) 8.06 14.51 -13.38 2 7 0 76 575.496 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100745-1-O MX1 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1555 0.20 Functional ≤ 10μM
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 583 0.22 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 709 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 254 0.23 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 709 0.22 Functional ≤ 10μM
Z100745 Z100745 MX1 (Breast Carcinoma Cells) 1555 0.20 Functional ≤ 10μM

Rings

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

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