UCSF

ZINC37246115

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2009 29 Yes

Popular Name: 2-amino-4-[2,4-dichloro-5-(2-dimethylaminoethyloxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxa 2-amino-4-[2,4-dichloro-5-(2-dim…

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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) 3.88 8.73 -39.94 4 7 1 95 455.391 7 ↓
Hi High (pH 8-9.5) 3.88 6.19 -9.23 3 7 0 93 454.383 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 127 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 127 0.33 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 127 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
HSF1 activation
HSF1-dependent transactivation
Regulation of actin dynamics for phagocytic cup formation
Sema3A PAK dependent Axon repulsion
The NLRP3 inflammasome

Rings

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