UCSF

ZINC37866044

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2009 29 Yes

Popular Name: 2,3,4,5-TETRA-(4-PYRIDYL) THIOPHENE 2,3,4,5-TETRA-(4-PYRIDYL) THIOPHENE

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CAS Number: 64048-12-0

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) 3.73 10.37 -8.62 0 4 0 52 392.487 4 ↓
Lo Low (pH 4.5-6) 3.73 10.84 -43.17 1 4 1 53 393.495 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-2-E Sonic Hedgehog Protein (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 5000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
Hedgehog ligand biogenesis
Hh ligand biogenesis disease
Release of Hh-Np from the secreting cell

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

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