UCSF

ZINC37246106

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2009 33 Yes

Popular Name: 2-amino-4-[2,4-dichloro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-ethyl-thieno[2,3-d]pyrimidine- 2-amino-4-[2,4-dichloro-5-[2-(4-…

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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) 3.77 8.17 -38.6 4 8 1 98 510.471 7 ↓
Mid Mid (pH 6-8) 3.77 8.05 -40.41 4 8 1 98 510.471 7 ↓
Mid Mid (pH 6-8) 3.77 5.81 -9.59 3 8 0 97 509.463 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 102 0.30 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 102 0.30 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 102 0.30 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% )

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