UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5093028
5093028
6283372
6283372

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Popular Name: (4Z)-1-(3-chloro-4-methyl-phenyl)-4-(2-ketoindolin-3-ylidene)pyrazolidine-3,5-quinone (4Z)-1-(3-chloro-4-methyl-phenyl…

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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) 3.11 -1.88 -11.51 2 6 0 87 353.765 1 ↓

Analogs

34388192
34388192
34388193
34388193
39983440
39983440
39983441
39983441

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Popular Name: 5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one 5-bromo-3-[3-(1,1-dioxothiolan-3…

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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) 2.03 -6.39 -16.09 0 6 0 78 473.395 1 ↓

Analogs

34388192
34388192
34388193
34388193
39983440
39983440
39983441
39983441

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Popular Name: 5-bromo-3-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one 5-bromo-3-[3-(1,1-dioxothiolan-3…

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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) 2.03 -6.39 -16.21 0 6 0 78 473.395 1 ↓

Analogs

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Popular Name: (3Z)-3-[2-(5-bromo-2-thienyl)-2-oxo-ethylidene]-5-chloro-indolin-2-one (3Z)-3-[2-(5-bromo-2-thienyl)-2-…

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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) 4.17 8.97 -11.35 1 3 0 50 368.639 2 ↓

Analogs

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Popular Name: (5E)-5-(1-butyl-2-oxo-indolin-3-ylidene)-3-(2,4-dimethylphenyl)-2-thioxo-thiazolidin-4-one (5E)-5-(1-butyl-2-oxo-indolin-3-…

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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) 5.48 15.86 -15.03 0 4 0 44 422.575 4 ↓

Analogs

14356618
14356618

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Popular Name: (5E)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[1-[(2-fluorophenyl)methyl]-2-oxo-indolin-3-ylidene]-2-thioxo- (5E)-3-[(3R)-1,1-dioxothiolan-3-…

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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) 2.96 10.36 -17.83 0 6 0 78 488.587 3 ↓

Analogs

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Popular Name: (5E)-5-(1-acetyl-2-oxo-indolin-3-ylidene)-2-morpholino-thiazol-4-one (5E)-5-(1-acetyl-2-oxo-indolin-3…

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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) 2.20 6.49 -19.4 0 7 0 82 357.391 1 ↓

Analogs

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Popular Name: (5E)-3-benzyl-5-(1-methyl-2-oxo-indolin-3-ylidene)-2-thioxo-thiazolidin-4-one (5E)-3-benzyl-5-(1-methyl-2-oxo-…

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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) 3.32 12.17 -12.02 0 4 0 44 366.467 2 ↓

Analogs

8871602
8871602

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Popular Name: (5E)-5-(1-acetyl-2-oxo-indolin-3-ylidene)-3-(2-chlorophenyl)-2-thioxo-thiazolidin-4-one (5E)-5-(1-acetyl-2-oxo-indolin-3…

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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) 4.10 12.45 -12.84 0 5 0 61 414.895 1 ↓

Analogs

8871981
8871981

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Popular Name: (5E)-5-(1-acetyl-5-bromo-2-oxo-indolin-3-ylidene)-2-(2,3-dimethylanilino)thiazol-4-one (5E)-5-(1-acetyl-5-bromo-2-oxo-i…

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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) 5.83 11.09 -39.97 0 6 -1 83 469.34 2 ↓
Mid Mid (pH 6-8) 5.83 11.69 -14.66 1 6 0 81 470.348 2 ↓

Analogs

8871669
8871669

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Popular Name: (5E)-5-(1-acetyl-2-oxo-indolin-3-ylidene)-2-(2,3-dichloroanilino)thiazol-4-one (5E)-5-(1-acetyl-2-oxo-indolin-3…

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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) 5.50 10.13 -37.78 0 6 -1 83 431.28 2 ↓
Lo Low (pH 4.5-6) 5.50 10.86 -14.22 1 6 0 81 432.288 2 ↓

Analogs

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Popular Name: 1-(4-allylphenyl)-3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-5-yl]urea 1-(4-allylphenyl)-3-[2-oxo-3-(1H…

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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) 4.29 8.79 -14.63 4 6 0 90 384.439 5 ↓

Analogs

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Popular Name: 2-[5-[(Z)-[6-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrro 2-[5-[(Z)-[6-[(4-methoxyphenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.34 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 30 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 4 0.35 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4.7 0.34 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 11 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 4 0.35 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4.7 0.34 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 11 0.33 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 30 0.31 Functional ≤ 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) 3.48 8.36 -61.13 4 9 -1 139 459.482 6 ↓

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-6-yl]urea 1-(3,4-dimethoxyphenyl)-3-[2-oxo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.35 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 92 0.33 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 2 0.41 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 204 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.2 0.42 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 27 0.35 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 92 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.2 0.42 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 27 0.35 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 92 0.33 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 2 0.41 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 204 0.31 Functional ≤ 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) 3.11 5.95 -16.53 4 8 0 108 404.426 5 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-[(3Z)-3-[(3-methoxyphenyl)methylene]-2-oxo-indolin-6-yl]urea 1-(4-methoxyphenyl)-3-[(3Z)-3-[(…

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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) 4.40 6.93 -15.68 3 7 0 92 415.449 5 ↓

Analogs

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Popular Name: 5-[(Z)-[6-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-4-methyl-1H-pyrrole-3-ca 5-[(Z)-[6-[(4-methoxyphenyl)carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 17 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 0.98 0.39 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 2.09 0.38 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1.19 0.39 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 3.1 0.37 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.5 0.41 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 0.5 0.41 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 0.8 0.40 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 0.98 0.39 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 2.09 0.38 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 1.19 0.39 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 3.1 0.37 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.5 0.41 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 0.5 0.41 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 0.8 0.40 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 17 0.34 Functional ≤ 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) 3.40 7.14 -63.29 4 9 -1 139 431.428 5 ↓

Analogs

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Popular Name: 1-[(3Z)-3-[(3,4-dichlorophenyl)methylene]-2-oxo-indolin-6-yl]-3-phenyl-urea 1-[(3Z)-3-[(3,4-dichlorophenyl)m…

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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) 5.60 9.32 -13.3 3 5 0 74 424.287 3 ↓

Analogs

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Popular Name: 2-[5-[(Z)-[7-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrro 2-[5-[(Z)-[7-[(4-methoxyphenyl)c…

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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) 3.45 8.35 -57.46 4 9 -1 139 459.482 6 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-[(3Z)-2-oxo-3-[(2,3,4-trimethoxyphenyl)methylene]indolin-6-yl]urea 1-(4-methoxyphenyl)-3-[(3Z)-2-ox…

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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) 4.20 6.95 -17.02 3 9 0 111 475.501 7 ↓

Analogs

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Popular Name: 1-[(3Z)-3-[[5-(3-nitrophenyl)-2-furyl]methylene]-2-oxo-indolin-6-yl]-3-phenyl-urea 1-[(3Z)-3-[[5-(3-nitrophenyl)-2-…

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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) 5.42 11.71 -33.53 3 9 0 133 466.453 5 ↓

Analogs

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Popular Name: 1-[(3Z)-3-[(4-hydroxy-3-methoxy-phenyl)methylene]-2-oxo-indolin-6-yl]-3-(4-methoxyphenyl)urea 1-[(3Z)-3-[(4-hydroxy-3-methoxy-…

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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) 3.71 4.79 -18.19 4 8 0 113 431.448 5 ↓

Analogs

35824124
35824124

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Popular Name: 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-6-yl]-3-phenyl-urea 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylm…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.36 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.41 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 28 0.41 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 1680 0.31 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 4010 0.29 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 3280 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 230 0.36 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 10 0.43 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 10 0.43 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1 0.48 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 22.4 0.41 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 230 0.36 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 10 0.43 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 10 0.43 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1 0.48 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 22.4 0.41 Binding ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 1680 0.31 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4010 0.29 Functional ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 28 0.41 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 3280 0.30 Functional ≤ 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) 3.47 6.75 -13.53 4 6 0 90 344.374 3 ↓

Analogs

627771
627771

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Popular Name: (2E)-2-(5-bromo-2-oxo-indolin-3-ylidene)thiazolo[3,2-a]benzimidazol-1-one (2E)-2-(5-bromo-2-oxo-indolin-3-…

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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) 4.26 9.2 -15.69 1 5 0 67 398.241 0 ↓

Analogs

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Popular Name: 2,4-dimethyl-5-[(Z)-[2-oxo-6-(phenylcarbamoylamino)indolin-3-ylidene]methyl]-1H-pyrrole-3-carboxylic 2,4-dimethyl-5-[(Z)-[2-oxo-6-(ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.37 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 43 0.33 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 6150 0.24 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 520 0.28 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 2830 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 6 0.37 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.2 0.44 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 7.6 0.37 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 5.8 0.37 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 6 0.37 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.2 0.44 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 7.6 0.37 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 5.8 0.37 Binding ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 6150 0.24 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 520 0.28 Functional ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 43 0.33 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 2830 0.25 Functional ≤ 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) 3.56 8.37 -61.73 4 8 -1 130 415.429 4 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-[(3Z)-2-oxo-3-(4-pyridylmethylene)indolin-6-yl]urea 1-(4-methoxyphenyl)-3-[(3Z)-2-ox…

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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) 3.08 5.87 -19.41 3 7 0 96 386.411 4 ↓

Analogs

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Popular Name: 3-[5-[(Z)-[6-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-2,4-dimethyl-1H-pyrro 3-[5-[(Z)-[6-[(4-methoxyphenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 8 0.32 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 10 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 4.5 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 2.7 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.32 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.32 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 4.5 0.33 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 2.7 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 10 0.32 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.32 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 8 0.32 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 10 0.32 Functional ≤ 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) 3.99 9.15 -60.94 4 9 -1 139 473.509 7 ↓

Analogs

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Popular Name: 4-methyl-5-[(Z)-[2-oxo-6-(phenylcarbamoylamino)indolin-3-ylidene]methyl]-1H-pyrrole-2-carboxylic 4-methyl-5-[(Z)-[2-oxo-6-(phenyl…

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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) 3.65 7.82 -64.52 4 8 -1 130 401.402 4 ↓

Analogs

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Popular Name: 1-[4-(2-naphthyl)phenyl]-3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-6-yl]urea 1-[4-(2-naphthyl)phenyl]-3-[(3Z)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.30 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.31 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 2 0.34 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 346 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.5 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 22.1 0.30 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.31 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.5 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 22.1 0.30 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.31 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 2 0.34 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 346 0.25 Functional ≤ 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) 6.45 12.38 -17.02 4 6 0 90 470.532 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-6-yl]urea 1-(4-chlorophenyl)-3-[2-oxo-3-(1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 9 0.42 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 9 0.42 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.9 0.45 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 13.7 0.41 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 8.7 0.42 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 9 0.42 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1.9 0.45 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 13.7 0.41 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 8.7 0.42 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 9 0.42 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1000 0.31 Functional ≤ 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) 4.14 7.02 -16.54 4 6 0 90 378.819 3 ↓

Analogs

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Popular Name: 1-[2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-6-yl]-3-(4-phenoxyphenyl)urea 1-[2-oxo-3-(1H-pyrrol-2-ylmethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.32 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.30 Binding ≤ 10μM
Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 1 0.38 Functional ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 100 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 16.2 0.33 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.8 0.39 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 31.5 0.32 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 68 0.30 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 16.2 0.33 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 0.8 0.39 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 31.5 0.32 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 68 0.30 Binding ≤ 10μM
Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 1 0.38 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 100 0.30 Functional ≤ 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) 5.22 9.59 -15.88 4 7 0 99 436.471 5 ↓

Analogs

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Popular Name: 5-[(Z)-[6-[(4-chlorophenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-4-methyl-1H-pyrrole-2-car 5-[(Z)-[6-[(4-chlorophenyl)carba…

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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) 4.33 8.34 -64.4 4 8 -1 130 435.847 4 ↓

Analogs

13207749
13207749

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Popular Name: (3Z)-3-[1-(3-pyridyl)ethylidene]indolin-2-one (3Z)-3-[1-(3-pyridyl)ethylidene]…

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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) 2.34 -0.69 -11.7 1 3 0 46 236.274 1 ↓
Lo Low (pH 4.5-6) 2.34 -0.58 -33.47 2 3 1 47 237.282 1 ↓

Analogs

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Popular Name: 5-[[6-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-1H-pyrrole-2-carboxylic 5-[[6-[(4-methoxyphenyl)carbamoy…

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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) 3.34 6.48 -70.25 4 9 -1 139 417.401 5 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-3-[(3E)-3-[[5-(3-nitrophenyl)-2-furyl]methylene]-2-oxo-indolin-6-yl]urea 1-(4-chlorophenyl)-3-[(3E)-3-[[5…

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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) 6.10 10.89 -26.28 3 9 0 133 500.898 5 ↓

Analogs

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Popular Name: 5-[2-[(Z)-[6-[(4-methoxyphenyl)carbamoylamino]-2-oxo-indolin-3-ylidene]methyl]-1H-pyrrol-3-yl]thioph 5-[2-[(Z)-[6-[(4-methoxyphenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 17.3 0.30 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 17.3 0.30 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) 4.84 9.47 -64.99 4 9 -1 139 499.528 6 ↓

Analogs

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Popular Name: 1-[2-oxo-3-(1H-pyrrol-2-ylmethylene)indolin-5-yl]-3-phenyl-urea 1-[2-oxo-3-(1H-pyrrol-2-ylmethyl…

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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) 3.47 6.79 -14.57 4 6 0 90 344.374 3 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-[(3Z)-2-oxo-3-(3-thienylmethylene)indolin-6-yl]urea 1-(4-methoxyphenyl)-3-[(3Z)-2-ox…

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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) 3.96 6.63 -14.58 3 6 0 83 391.452 4 ↓

Analogs

34012074
34012074

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Popular Name: (3S)-3-(N-benzyl-C-methyl-carbonimidoyl)indolin-2-one (3S)-3-(N-benzyl-C-methyl-carbon…

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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) 3.15 6.91 -10.91 2 3 0 45 264.328 3 ↓

Analogs

39379245
39379245
39379246
39379246
39379249
39379249

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Popular Name: 2-[2-oxo-1-[(4-phenylpiperazin-1-yl)methyl]indolin-3-ylidene]propanedinitrile 2-[2-oxo-1-[(4-phenylpiperazin-1…

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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) 2.85 8.32 -11.27 0 6 0 76 369.428 3 ↓

Analogs

39379245
39379245
39379246
39379246
39379249
39379249

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Popular Name: 2-[1-[(4-benzylpiperazin-1-yl)methyl]-2-oxo-indolin-3-ylidene]propanedinitrile 2-[1-[(4-benzylpiperazin-1-yl)me…

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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) 2.55 10.74 -49.23 1 6 1 77 384.463 4 ↓
Mid Mid (pH 6-8) 2.55 8.36 -10.05 0 6 0 76 383.455 4 ↓

Analogs

8699978
8699978

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Popular Name: PfmrkInhibitor,WR216174 PfmrkInhibitor,WR216174

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-2-E Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 1400 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) 3.63 7.64 -8.56 1 3 0 50 346.155 2 ↓

Analogs

1323663
1323663

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Popular Name: (3E)-5-bromo-3-[2-oxo-2-(p-tolyl)ethylidene]indolin-2-one (3E)-5-bromo-3-[2-oxo-2-(p-tolyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-2-E Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 2900 0.37 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) 3.92 8.25 -8.66 1 3 0 50 342.192 2 ↓

Analogs

36770671
36770671

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Popular Name: (3Z)-3-(5-hydroxyindan-1-ylidene)indolin-2-one (3Z)-3-(5-hydroxyindan-1-ylidene…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 8000 0.36 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 6 0.58 Binding ≤ 1μM
CCNA1_HUMAN P78396 Cyclin A1, Human 8000 0.36 Binding ≤ 10μM
CCNA2_HUMAN P20248 Cyclin A2, Human 8000 0.36 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 8000 0.36 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 6 0.58 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) 2.96 5.3 -11.96 2 3 0 53 263.296 0 ↓

Analogs

34633934
34633934

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Popular Name: DNC007561 DNC007561

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 4500 0.30 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) 4.42 8.9 -18.35 2 6 0 87 398.216 2 ↓

Analogs

34633934
34633934

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Popular Name: DNC007558 DNC007558

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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 8000 0.29 Binding ≤ 10μM
AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 1000 0.34 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 8000 0.29 Binding ≤ 10μM
AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 1000 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) 3.77 8.36 -19.24 2 6 0 87 337.31 2 ↓

Analogs

39865526
39865526
39865724
39865724
39865981
39865981
39866054
39866054
39866155
39866155

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Popular Name: (3Z)-3-[(2Z)-3-allyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-thiazolidin-5-ylidene]-1-methyl (3Z)-3-[(2Z)-3-allyl-2-[(5-methy…

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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) 3.62 8.79 -12.33 0 7 0 82 397.485 3 ↓

Analogs

33913111
33913111
33929246
33929246
33929382
33929382
33937932
33937932
34222278
34222278

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Popular Name: 5-bromo-3-{2-[(4-hydroxyphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}-1,3-dihydro-2H-indol-2-one 5-bromo-3-{2-[(4-hydroxyphenyl)i…

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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) 5.17 2.41 -44.07 2 6 -1 101 415.248 1 ↓
Ref Reference (pH 7) 5.17 1.74 -45.42 2 6 -1 101 415.248 1 ↓
Mid Mid (pH 6-8) 5.17 2.01 -39.74 2 6 -1 101 415.248 1 ↓

Analogs

39869675
39869675
39869778
39869778
39869881
39869881
39870186
39870186
5373303
5373303

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Popular Name: (3Z)-3-[(2Z)-2-(4-hydroxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one (3Z)-3-[(2Z)-2-(4-hydroxyphenyl)…

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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) 3.51 4.87 -44.57 1 6 -1 86 350.379 2 ↓
Ref Reference (pH 7) 4.46 3.14 -47.92 1 6 -1 91 350.379 1 ↓
Mid Mid (pH 6-8) 4.00 4.96 -10.58 2 6 0 87 351.387 1 ↓

Analogs

8410564
8410564

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Popular Name: (3E)-3-[(2Z)-2-(2,4-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-1-methyl-indolin-2-one (3E)-3-[(2Z)-2-(2,4-dimethylphen…

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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) 5.76 8.97 -59.01 0 5 -1 70 362.434 1 ↓
Mid Mid (pH 6-8) 5.30 10.75 -13.97 1 5 0 67 363.442 1 ↓
Mid Mid (pH 6-8) 5.30 11.05 -13.94 1 5 0 67 363.442 1 ↓

Analogs

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Popular Name: (3Z)-1-ethyl-3-(1-methylpyrrolidin-2-ylidene)indolin-2-one (3Z)-1-ethyl-3-(1-methylpyrrolid…

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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) 2.47 0.77 -10.86 0 3 0 25 242.322 1 ↓

Parameters Provided:

ring.id = 1178
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 = 1178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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