UCSF

ZINC36487436

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2009 31 Yes

Popular Name: 2-amino-4-[2,4-dichloro-5-[(3S)-1-ethylpyrrolidin-3-yl]oxy-phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6 2-amino-4-[2,4-dichloro-5-[(3S)-…

Find On: PubMed — Wikipedia — Google

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) 4.38 9.68 -40.47 4 7 1 95 481.429 6 ↓
Hi High (pH 8-9.5) 4.38 7.2 -8.55 3 7 0 93 480.421 6 ↓

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 176 0.31 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 176 0.31 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 176 0.31 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

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