UCSF

ZINC37246111

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2009 31 Yes

Popular Name: 2-amino-4-[2,4-dichloro-5-(2-diethylaminoethyloxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxam 2-amino-4-[2,4-dichloro-5-(2-die…

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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) 4.63 10.07 -38.48 4 7 1 95 483.445 9 ↓
Hi High (pH 8-9.5) 4.63 7.81 -9.09 3 7 0 93 482.437 9 ↓

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 56 0.33 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 56 0.33 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 56 0.33 Binding ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 340 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
CYP2E1 reactions
HSF1 activation
HSF1-dependent transactivation
Regulation of actin dynamics for phagocytic cup formation
Sema3A PAK dependent Axon repulsion
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
The NLRP3 inflammasome
Xenobiotics

Rings

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