UCSF

ZINC49802297

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 39 No

Popular Name: [bis(2-hydroxyethyl)amino]methyl-N-[(4-chlorophenyl)methyl]-(morpholinomethyl)-oxo-BLAHcarboxamide [bis(2-hydroxyethyl)amino]methyl…

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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) 0.84 5.23 -51.98 4 9 1 108 554.067 11 ↓
Hi High (pH 8-9.5) 0.84 3.14 -14.63 3 9 0 107 553.059 11 ↓
Lo Low (pH 4.5-6) 0.84 7.52 -101.8 5 9 2 109 555.075 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 100 0.25 Functional ≤ 10μM

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