UCSF

ZINC18163844

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 20 No

Popular Name: 1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)thio]ethanone 1-(3,4-dihydroxyphenyl)-2-[(4-hy…

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CAS Number: 429649-34-3

Other Names:

MFCD02366437

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) 1.55 1.17 -17.07 3 6 0 103 292.316 4 ↓
Hi High (pH 8-9.5) 2.01 0.12 -94.02 1 6 -2 109 290.3 4 ↓
Hi High (pH 8-9.5) 1.55 2.1 -46.41 2 6 -1 106 291.308 4 ↓
Mid Mid (pH 6-8) 2.01 -0.82 -48.12 2 6 -1 106 291.308 4 ↓
Mid Mid (pH 6-8) 1.55 0.57 -21.71 3 6 0 103 292.316 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90A-2-E Heat Shock Protein HSP 90-alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.39 Functional ≤ 10μM
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 2300 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90A_HUMAN P07900 Heat Shock Protein HSP 90-alpha, Human 2300 0.39 Functional ≤ 10μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 2300 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Attenuation phase
eNOS activation
EPHA-mediated growth cone collapse
HSF1 activation
HSF1-dependent transactivation
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Recruitment of mitotic centrosome proteins and complexes
Regulation of actin dynamics for phagocytic cup formation
Regulation of PLK1 Activity at G2/M Transition
Scavenging by Class F Receptors
Sema3A PAK dependent Axon repulsion
Signaling by constitutively active EGFR
Signaling by ERBB2
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
The NLRP3 inflammasome
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability
vRNP Assembly

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

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