UCSF

ZINC66066407

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 Yes

Popular Name: 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-ca 2-[[2-[[2-(dimethylamino)acetyl]…

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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) 3.53 11.26 -48.91 3 7 1 88 450.588 8 ↓
Hi High (pH 8-9.5) 3.35 8.01 -60.31 1 7 -1 94 448.572 8 ↓
Hi High (pH 8-9.5) 3.35 10.52 -48.62 2 7 0 95 449.58 8 ↓
Hi High (pH 8-9.5) 3.53 8.87 -21.35 2 7 0 87 449.58 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 22 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 22 0.34 Functional ≤ 10μM

Rings

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

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