UCSF

ZINC66066020

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 36 No

Popular Name: tert-butyl tert-butyl

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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) 1.97 7.02 -18.81 3 9 0 139 492.528 6 ↓
Hi High (pH 8-9.5) 2.89 5.87 -48.94 2 9 -1 145 491.52 6 ↓
Hi High (pH 8-9.5) 1.97 7.82 -60.45 2 9 -1 142 491.52 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.20 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80583 Z80583 Vero (Kidney Cells) 7400 0.20 ADME/T ≤ 10μM

Rings

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

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