UCSF

ZINC42966492

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 47 No

Popular Name: N-[(2,4-ditert-butyl-6-methoxy-phenyl)methyl]-N'-[3-[3-[(2,4-ditert-butyl-6-methoxy-phenyl)methylami N-[(2,4-ditert-butyl-6-methoxy-p…

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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) 8.70 17.16 -196.98 7 6 3 80 656.077 22 ↓
Hi High (pH 8-9.5) 8.70 14.31 -43.14 5 6 1 71 654.061 22 ↓
Mid Mid (pH 6-8) 8.70 15.81 -89.61 6 6 2 76 655.069 22 ↓
Mid Mid (pH 6-8) 8.70 15.65 -113.43 6 6 2 76 655.069 22 ↓
Mid Mid (pH 6-8) 8.70 18.6 -290.68 8 6 4 85 657.085 22 ↓
Mid Mid (pH 6-8) 8.70 17.27 -167.83 7 6 3 80 656.077 22 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80878-1-O NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 4000 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80878 Z80878 NCI-H157 (Non-small Cell Lung Carcinoma Cells) 4000 0.16 Functional ≤ 10μM

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