UCSF

ZINC49573652

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 27 No

Popular Name: 3-[[2-(2-furyl)-4-pyridyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione 3-[[2-(2-furyl)-4-pyridyl]amino]…

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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) 2.29 7.03 -57.88 2 6 0 86 360.393 5 ↓
Mid Mid (pH 6-8) 2.29 6.61 -11.19 1 6 0 85 359.385 5 ↓
Mid Mid (pH 6-8) 2.29 6.97 -59.17 2 6 0 86 360.393 5 ↓
Mid Mid (pH 6-8) 1.80 6.12 -17.34 1 6 0 88 359.385 4 ↓
Mid Mid (pH 6-8) 2.29 6.56 -12.05 1 6 0 85 359.385 5 ↓
Mid Mid (pH 6-8) 1.80 6 -20.18 1 6 0 88 359.385 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4900 0.28 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.27 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 2100 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 4900 0.28 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5300 0.27 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 8800 0.26 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2100 0.29 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CREB phosphorylation
Mitotic Prometaphase
Oxidative Stress Induced Senescence
p38MAPK events
Regulation of HSF1-mediated heat shock response
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Tristetraprolin (TTP) destabilizes mRNA
VEGFA-VEGFR2 Pathway

Rings

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

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