UCSF

ZINC49089517

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 37 Yes

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

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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) 1.48 7.95 -55.06 3 8 1 88 524.041 9 ↓
Hi High (pH 8-9.5) 1.48 5.51 -14.25 2 8 0 87 523.033 9 ↓
Lo Low (pH 4.5-6) 1.48 10.23 -105.95 4 8 2 89 525.049 9 ↓

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 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50530 Z50530 Human Herpesvirus 5 100 0.26 Functional ≤ 10μM

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