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Compile Data Set for Download or QSAR

Found 1608 hits with Last Name = 'lawrence' and Initial = 'n'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Activated CDC42 kinase 1


(Homo sapiens (Human))		BDBM50421256
PNG
(CHEMBL2087874)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S2/c1-30(2)12-13-31-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)32-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H,27,28,29)
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 0.300n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of ACK1 kinase (unknown origin)

J Med Chem 58: 2746-63 (2015)


Article DOI: 10.1021/jm501929n
BindingDB Entry DOI: 10.7270/Q2H996XC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM50421256
PNG
(CHEMBL2087874)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S2/c1-30(2)12-13-31-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)32-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H,27,28,29)
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 138n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotspot assay

J Med Chem 58: 2746-63 (2015)


Article DOI: 10.1021/jm501929n
BindingDB Entry DOI: 10.7270/Q2H996XC
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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 220n/an/an/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES [H][C@@]1(CC[C@@]([H])(CC1)C(=O)Nc1ccncc1)[C@@H](C)N |r,wU:4.4,1.18,17.20,wD:4.8,1.0,(1.92,.41,;1.06,-.86,;-.27,-1.63,;-1.61,-.86,;-1.61,.68,;-1.61,2.22,;-.27,1.45,;1.06,.68,;-2.94,1.45,;-2.94,2.99,;-4.27,.68,;-5.61,1.45,;-5.61,2.99,;-6.94,3.76,;-8.28,2.99,;-8.28,1.45,;-6.94,.68,;2.6,-.86,;3.37,.47,;3.37,-2.2,)|
Show InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
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 300n/an/an/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50557389
PNG
(CHEMBL4788363)
Show SMILES N#CCC(C1CCCC1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C2CCNCC2)nc2[nH]ccc12
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n/an/a<0.0500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50557388
PNG
(CHEMBL4743499)
Show SMILES N#CC[C@@H](C1CCCC1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C2CCNCC2)nc2[nH]ccc12 |r|
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n/an/a 0.0990n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50557390
PNG
(CHEMBL4753959)
Show SMILES N#CCCn1cc(cn1)-c1nc(Nc2ccc(cc2)C2CCNCC2)nc2[nH]ccc12
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50557387
PNG
(CHEMBL4750568)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C2CCNCC2)nc2[nH]ccc12 |r|
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n/an/a 0.150n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50557391
PNG
(CHEMBL4745155)
Show SMILES C=CCCn1cc(cn1)-c1nc(Nc2ccc(cc2)C2CCNCC2)nc2[nH]ccc12
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n/an/a 0.260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 0.290n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a 0.450n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK2 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 0.510n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a 0.530n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM25470
PNG
(N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]-2,3-dihydro-...)
Show SMILES O=C(Nc1nc(cs1)-c1ccncc1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-3-1-2-4-14(13)23-15)20-17-19-12(10-24-17)11-5-7-18-8-6-11/h1-8,10,15H,9H2,(H,19,20,21)
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n/an/a 0.560n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 0.75n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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n/an/a 0.800n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.

J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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US Patent
n/an/a 0.800n/an/an/an/a7.418



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Aurora A was exchanged into 50 mM phosphate buffer (pH 7.4) including 1 mM DTT via PD-10 columns and was concentrated to 20 mg mL-1 using Amicon Ultr...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM92800
PNG
(Bisanilinopyrimidine, 3o | US9249124, 16)
Show SMILES OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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n/an/a 0.800n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM543516
PNG
(US11279703, TABLE 6.119 | US11279703, TABLE 6.128 ...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)cc1
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n/an/a 0.917n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM433323
PNG
(US10561657, Ruxolitinib | US10617692, Ruxolitinib ...)
Show SMILES N#CCC(C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
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n/an/a 0.920n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human JAK2 by radiometric assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01952
BindingDB Entry DOI: 10.7270/Q2TF020C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM92838
PNG
(Bisanilinopyrimidine, 9j | US9249124, 54)
Show SMILES Fc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C20H19ClFN5O/c21-16-3-1-2-4-18(16)25-19-17(22)13-23-20(26-19)24-14-5-7-15(8-6-14)27-9-11-28-12-10-27/h1-8,13H,9-12H2,(H2,23,24,25,26)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92839
PNG
(Bisanilinopyrimidine, 9k | US9249124, 55)
Show SMILES Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C21H21ClFN5O/c22-17-3-1-2-4-19(17)26-20-18(23)13-24-21(27-20)25-16-7-5-15(6-8-16)14-28-9-11-29-12-10-28/h1-8,13H,9-12,14H2,(H2,24,25,26,27)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of TBK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase beta-1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of p70S6K (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92837
PNG
(Bisanilinopyrimidine, 9i | US9249124, 53)
Show SMILES NS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C16H14ClN5O2S/c17-13-3-1-2-4-14(13)21-15-9-10-19-16(22-15)20-11-5-7-12(8-6-11)25(18,23)24/h1-10H,(H2,18,23,24)(H2,19,20,21,22)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92836
PNG
(Bisanilinopyrimidine, 6p | US9249124, 52)
Show SMILES NC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H14ClN5O/c18-13-3-1-2-4-14(13)22-15-9-10-20-17(23-15)21-12-7-5-11(6-8-12)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92840
PNG
(Bisanilinopyrimidine, 9l | US9249124, 56)
Show SMILES OCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C19H18ClN5O2/c20-15-3-1-2-4-16(15)24-17-9-10-22-19(25-17)23-14-7-5-13(6-8-14)18(27)21-11-12-26/h1-10,26H,11-12H2,(H,21,27)(H2,22,23,24,25)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92841
PNG
(Bisanilinopyrimidine, 9m | US9249124, 57)
Show SMILES NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
Show InChI InChI=1S/C17H13ClFN5O/c18-12-3-1-2-4-14(12)23-16-13(19)9-21-17(24-16)22-11-7-5-10(6-8-11)15(20)25/h1-9H,(H2,20,25)(H2,21,22,23,24)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of IKKepsilon (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PAK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of RSK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase N1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a<1n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PKN1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92835
PNG
(Bisanilinopyrimidine, 9h | US9249124, 51)
Show SMILES Clc1ccccc1Nc1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C20H20ClN5O/c21-17-3-1-2-4-18(17)24-19-9-10-22-20(25-19)23-15-5-7-16(8-6-15)26-11-13-27-14-12-26/h1-10H,11-14H2,(H2,22,23,24,25)
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n/an/a<1n/an/an/an/an/a37



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Specifically, MDA-MB-468 cells (American Type Culture Collection) were maintained in Dulbecco's modified Eagle's medium (DMEM) plus 10% fetus bovine ...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM601876
PNG
(US11643396, Example MA4-022-1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)cc1F
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM601876
PNG
(US11643396, Example MA4-022-1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)cc1F
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n/an/a 1.14n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50557394
PNG
(CHEMBL4760892 | US11643396, Example SG3-179)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)cc1F
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50557394
PNG
(CHEMBL4760892 | US11643396, Example SG3-179)
Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)cc1F
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 1.53n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 1.58n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2833WX4
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))		BDBM199250
PNG
(US9221808, 1bo | US9221808, 1bo-HCl | US9221808, 1...)
Show SMILES Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
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n/an/a 1.70n/an/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 (unknown origin)

Medchemcomm 3: 699-709 (2012)


Article DOI: 10.1039/c2md00320a
BindingDB Entry DOI: 10.7270/Q2571G0R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92810
PNG
(Bisanilinopyrimidine, 6c | US9249124, 26)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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n/an/a 2n/an/an/an/an/an/a



Moffitt Cancer Center



Assay Description
In vitro enzyme activity assay using Aurora Kinase A.

J Med Chem 55: 7392-416 (2012)


Article DOI: 10.1021/jm300334d
BindingDB Entry DOI: 10.7270/Q2V986NH
More data for this
Ligand-Target Pair
Activated CDC42 kinase 1


(Homo sapiens (Human))		BDBM50246164
PNG
(CHEMBL487242 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12
Show InChI InChI=1S/C25H30N6O/c1-17-10-9-11-18(2)21(17)28-22-20-16-26-24(27-19-12-7-6-8-13-19)29-23(20)31(30-22)15-14-25(3,4)32-5/h6-13,16H,14-15H2,1-5H3,(H,28,30)(H,26,27,29)
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n/an/a 2n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of ACK1 kinase (unknown origin)

J Med Chem 58: 2746-63 (2015)


Article DOI: 10.1021/jm501929n
BindingDB Entry DOI: 10.7270/Q2H996XC
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))		BDBM199244
PNG
(US9221808, 1al)
Show SMILES COc1cccc(CNC(=O)N(C)c2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C18H18N4O2S/c1-22(17(23)20-11-13-4-3-5-15(10-13)24-2)18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,11H2,1-2H3,(H,20,23)
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US Patent
n/an/a 2n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Attention was focused on exploring, in turn, the SAR around the phenyl ring A, branching and substitution at the benzylic position, urea linkage of 1...

US Patent US9221808 (2015)


BindingDB Entry DOI: 10.7270/Q2Z036ZG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM406408
PNG
(US10336734, Example 21)
Show SMILES COc1ccccc1CCNc1nc(Nc2ccc(cc2OC)N2CCN(C)CC2)ncc1Cl
Show InChI InChI=1S/C25H31ClN6O2/c1-31-12-14-32(15-13-31)19-8-9-21(23(16-19)34-3)29-25-28-17-20(26)24(30-25)27-11-10-18-6-4-5-7-22(18)33-2/h4-9,16-17H,10-15H2,1-3H3,(H2,27,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute Inc

US Patent


Assay Description
Enzyme-Linked Immunosorbent Assay.

US Patent US10336734 (2019)


BindingDB Entry DOI: 10.7270/Q2N87D4P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM92810
PNG
(Bisanilinopyrimidine, 6c | US9249124, 26)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3Cl)n2)cc1
Show InChI InChI=1S/C17H12ClFN4O2/c18-13-9-11(19)3-6-14(13)22-15-7-8-20-17(23-15)21-12-4-1-10(2-5-12)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
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n/an/a 2n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM87054
PNG
(Bisanilinopyrimidine inhibitor, 8 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
Show InChI InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 2.10n/an/an/an/a7.418



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Aurora A was exchanged into 50 mM phosphate buffer (pH 7.4) including 1 mM DTT via PD-10 columns and was concentrated to 20 mg mL-1 using Amicon Ultr...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM87054
PNG
(Bisanilinopyrimidine inhibitor, 8 | Bisanilinopyri...)
Show SMILES OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
Show InChI InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 2.10n/an/an/an/a7.425



H. Lee Moffitt Cancer Center and Research Institute, Inc.

US Patent


Assay Description
Reactions were carried out at room temperature in 15 mM HEPES buffer (pH 7.4) containing 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 5% (v/v)...

US Patent US9249124 (2016)


BindingDB Entry DOI: 10.7270/Q2J1020R
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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