UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40874955
40874955

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(4-fluorophenyl)ethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 8200 0.31 Binding ≤ 10μM

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) 1.42 5.38 -57.92 2 5 0 73 312.324 4 ↓
Mid Mid (pH 6-8) 1.42 4.91 -8.87 1 5 0 71 311.316 4 ↓
Mid Mid (pH 6-8) 1.42 5.33 -63.45 2 5 0 73 312.324 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]-2-phenyl-acetamide (2S)-2-[[3,4-dioxo-2-(4-pyridyla…

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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 6000 0.30 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.37 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.36 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.31 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.31 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 520 0.37 Binding ≤ 1μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 780 0.36 Binding ≤ 1μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 520 0.37 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 6300 0.30 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 4500 0.31 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 780 0.36 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 6000 0.30 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 5100 0.31 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 8600 0.30 ADME/T ≤ 10μM

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) -0.39 1.44 -76.04 4 7 0 116 323.332 5 ↓
Mid Mid (pH 6-8) -0.39 0.96 -16.15 3 7 0 115 322.324 5 ↓
Mid Mid (pH 6-8) -0.39 1.49 -61.13 4 7 0 116 323.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]-2-phenyl-acetamide (2R)-2-[[3,4-dioxo-2-(4-pyridyla…

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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 6000 0.30 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.37 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.36 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.31 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.30 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.31 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 520 0.37 Binding ≤ 1μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 780 0.36 Binding ≤ 1μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 520 0.37 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 6300 0.30 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 4500 0.31 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 780 0.36 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 6000 0.30 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 5100 0.31 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 8600 0.30 ADME/T ≤ 10μM

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) -0.39 1.49 -63.09 4 7 0 116 323.332 5 ↓
Mid Mid (pH 6-8) -0.39 1.02 -13.16 3 7 0 115 322.324 5 ↓
Mid Mid (pH 6-8) -0.39 1.44 -74.32 4 7 0 116 323.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 3200 0.35 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.42 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.39 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.34 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.46 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.40 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.35 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1300 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 250 0.42 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 60 0.46 Binding ≤ 1μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 810 0.39 Binding ≤ 1μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 250 0.42 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 4600 0.34 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 8900 0.32 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 60 0.46 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 810 0.39 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 3200 0.35 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 600 0.40 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 3300 0.35 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1300 0.37 ADME/T ≤ 10μM

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) 1.25 5.31 -61.67 2 5 0 73 294.334 4 ↓
Mid Mid (pH 6-8) 1.25 4.84 -8.35 1 5 0 71 293.326 4 ↓
Mid Mid (pH 6-8) 1.25 5.25 -63.69 2 5 0 73 294.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(3-hydroxyphenyl)ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 380 0.39 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 380 0.39 Binding ≤ 10μM

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) 0.75 2.4 -63.46 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.75 1.93 -10.58 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 0.75 2.45 -62.46 3 6 0 93 310.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-(3-hydroxyphenyl)ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 380 0.39 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 380 0.39 Binding ≤ 10μM

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) 0.75 2.44 -63.8 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.75 1.98 -10.46 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 0.75 2.39 -62.19 3 6 0 93 310.333 4 ↓

Analogs

40880512
40880512

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-2-hydroxy-1-phenyl-ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5300 0.32 Binding ≤ 10μM

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) 0.25 2.13 -61.41 3 6 0 93 310.333 5 ↓
Mid Mid (pH 6-8) 0.25 1.66 -10.07 2 6 0 92 309.325 5 ↓
Mid Mid (pH 6-8) 0.25 2.07 -68.66 3 6 0 93 310.333 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.83 6.64 -63 1 5 0 64 308.361 4 ↓
Hi High (pH 8-9.5) 0.83 6.17 -7.83 0 5 0 63 307.353 4 ↓
Hi High (pH 8-9.5) 0.83 6.09 -8.46 0 5 0 63 307.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-pyridyl]acetamide N-[4-[[3,4-dioxo-2-[[(1R)-1-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 3800 0.29 Binding ≤ 10μM

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) 0.82 5.17 -16.76 2 7 0 101 350.378 5 ↓
Mid Mid (pH 6-8) 0.82 5.11 -17.08 2 7 0 101 350.378 5 ↓
Lo Low (pH 4.5-6) 0.82 4.98 -66.73 3 7 0 102 351.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(m-tolyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-(m-tolyl)ethyl]amino]…

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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) 1.68 5.97 -62.07 2 5 0 73 308.361 4 ↓
Mid Mid (pH 6-8) 1.68 5.45 -9.02 1 5 0 71 307.353 4 ↓
Mid Mid (pH 6-8) 1.68 5.92 -63.88 2 5 0 73 308.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(m-tolyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(m-tolyl)ethyl]amino]…

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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) 1.68 5.97 -61.63 2 5 0 73 308.361 4 ↓
Mid Mid (pH 6-8) 1.68 5.44 -9.14 1 5 0 71 307.353 4 ↓
Mid Mid (pH 6-8) 1.68 5.92 -64.49 2 5 0 73 308.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(3-aminophenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-(3-aminophenyl)ethyl]…

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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) 0.31 3.18 -63.06 4 6 0 99 309.349 4 ↓
Mid Mid (pH 6-8) 0.31 2.64 -9.68 3 6 0 97 308.341 4 ↓
Mid Mid (pH 6-8) 0.31 3.12 -65.14 4 6 0 99 309.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1-methyl-1-phenyl-ethyl)amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[(1-methyl-1-phenyl-ethyl)amin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2300 0.34 Binding ≤ 10μM

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) 1.70 5.56 -57.27 2 5 0 73 308.361 4 ↓
Mid Mid (pH 6-8) 1.70 5.1 -7.99 1 5 0 71 307.353 4 ↓
Mid Mid (pH 6-8) 1.70 5.54 -65.39 2 5 0 73 308.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide (2S)-2-[[3,4-dioxo-2-(4-pyridyla…

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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 1400 0.33 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.38 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.37 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.30 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6500 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 160 0.38 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 390 0.36 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 60 0.40 Binding ≤ 1μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 290 0.37 Binding ≤ 1μM
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 160 0.38 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 4200 0.30 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 390 0.36 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 60 0.40 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 290 0.37 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1400 0.33 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6500 0.29 ADME/T ≤ 10μM

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) -0.89 -1.36 -60.98 5 8 0 136 339.331 5 ↓
Mid Mid (pH 6-8) -0.89 -1.83 -14.11 4 8 0 135 338.323 5 ↓
Mid Mid (pH 6-8) -0.89 -1.42 -74.77 5 8 0 136 339.331 5 ↓

Analogs

40877622
40877622

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(1R)-1-[[3,4-dioxo-2-(4-pyridylamino)cyclobuten-1-yl]amino]ethyl]phenyl]methanesulfonamide N-[3-[(1R)-1-[[3,4-dioxo-2-(4-py…

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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) 0.46 2.07 -69.14 2 8 0 121 386.433 6 ↓
Mid Mid (pH 6-8) 0.46 1.54 -20.71 1 8 0 120 385.425 6 ↓
Mid Mid (pH 6-8) 0.46 2.02 -62.03 2 8 0 121 386.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-phenylethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-phenylethyl]amino]-4-…

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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) 1.25 5.32 -61.21 2 5 0 73 294.334 4 ↓
Mid Mid (pH 6-8) 1.25 4.79 -9.25 1 5 0 71 293.326 4 ↓
Mid Mid (pH 6-8) 1.25 5.26 -64.3 2 5 0 73 294.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(4-hydroxyphenyl)ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5000 0.32 Binding ≤ 10μM

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) 0.78 2.46 -61.13 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.78 1.99 -9.98 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 0.78 2.41 -64.87 3 6 0 93 310.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-(4-hydroxyphenyl)ethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5000 0.32 Binding ≤ 10μM

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) 0.78 2.45 -61.86 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.78 1.98 -10.1 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 0.78 2.4 -64.45 3 6 0 93 310.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(2-hydroxyphenyl)ethy…

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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) 1.20 2.71 -65.43 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 1.20 2.18 -9.68 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 1.20 2.66 -63.27 3 6 0 93 310.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-(2-hydroxyphenyl)ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.20 2.64 -61.52 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 1.20 2.11 -9.8 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 1.20 2.59 -64.8 3 6 0 93 310.333 4 ↓

Parameters Provided:

ring.id = 581305
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 581305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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