UCSF

ZINC29042785

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 21 Yes

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) -3.21 -4.68 -80.27 4 9 -1 148 298.275 4
Mid Mid (pH 6-8) -3.21 -4.21 -52.64 5 9 0 149 299.283 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NCOAT-1-E Bifunctional Protein NCOAT (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NCOAT_HUMAN O60502 Bifunctional Protein NCOAT, Human 420 0.43 Binding ≤ 1μM
NCOAT_HUMAN O60502 Bifunctional Protein NCOAT, Human 420 0.43 Binding ≤ 10μM

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

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