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Compile Data Set for Download or QSAR

Found 73 hits Enz. Inhib. hit(s) with all data for entry = 50016594   
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
Sphingosine kinase 2


(Homo sapiens (Human))		BDBM50393642
PNG
(CHEMBL2158685)
Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2 |TLB:14:9:26:15.13.12,14:13:8.9.10:26,THB:16:13:8:10.11.26,16:13:8.9.10:26,12:13:8:10.11.26,12:11:8:15.14.13|
Show InChI InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)
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 9.80E+3n/an/an/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Alpha-1-antitrypsin-related protein


(Homo sapiens)		BDBM350085
PNG
(3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isox...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))		BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type II subunit gamma


(Homo sapiens (Human))		BDBM50520464
PNG
(CHEMBL4556306)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CCCC(=O)C1CCCCCC1)c1ccccc1
Show InChI InChI=1S/C24H31NO4S/c1-29-22-15-17-23(18-16-22)30(27,28)25(21-12-7-4-8-13-21)19-9-14-24(26)20-10-5-2-3-6-11-20/h4,7-8,12-13,15-18,20H,2-3,5-6,9-11,14,19H2,1H3
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))		BDBM50531540
PNG
(CHEBI:75998 | GSK-1120212 | GSK1120212 | JTP 74057...)
Show SMILES CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O
Show InChI InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM3532
PNG
(CHEMBL540068 | CHEMBL7917 | N-(3-chlorophenyl)-6,7...)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50595935
PNG
(CHEMBL481949 | PD-0184264)
Show SMILES OC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
1-phosphatidylinositol 3-phosphate 5-kinase


(Homo sapiens)		BDBM50595937
PNG
(CHEMBL5194705)
Show SMILES Ic1cccc(\C=N\Nc2nc(nc(n2)N2CCOCC2)N(c2ccccc2)c2ccccc2)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))		BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
1-phosphatidylinositol 3-phosphate 5-kinase


(Homo sapiens)		BDBM50590927
PNG
(APILIMOD | Apilimod | STA 5326 | STA-5326 | Sta-53...)
Show SMILES Cc1cccc(\C=N\Nc2cc(nc(OCCc3ccccn3)n2)N2CCOCC2)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50595934
PNG
(CHEMBL5175652)
Show SMILES Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N2CCCC2)nn1-c1cc-2c(CCCc3ccccc-23)nn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/2


(Homo sapiens (Human))		BDBM50355497
PNG
(AZD-6244 | CHEMBL1614701)
Show SMILES Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Show InChI InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 6


(Homo sapiens (Human))		BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50595936
PNG
(CHEMBL2143507)
Show SMILES CC(C)c1cnc(NC(=O)C(C)c2ccc(NC(C)=O)cc2)s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1-phosphatidylinositol 3-phosphate 5-kinase


(Homo sapiens)		BDBM50590928
PNG
(CHEMBL2178735)
Show SMILES Nc1ccc(cn1)C(=O)Nc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))		BDBM50026612
PNG
(BIBF-1120 | Nintedanib | US10981896, Compound Nint...)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))		BDBM50026612
PNG
(BIBF-1120 | Nintedanib | US10981896, Compound Nint...)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8/9


(Homo sapiens (Human))		BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 2


(Homo sapiens (Human))		BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50072147
PNG
((2Z,3Z)-2,3-bis(amino(2-aminophenylthio)methylene)...)
Show SMILES Nc1ccccc1SC(=N)C(C#N)C(C#N)C(=N)Sc1ccccc1N
Show InChI InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))		BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 4


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


(Homo sapiens (Human))		BDBM50026612
PNG
(BIBF-1120 | Nintedanib | US10981896, Compound Nint...)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50595931
PNG
(CHEMBL5182661)
Show SMILES CC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 220n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 500n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 570n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 970n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))		BDBM50595924
PNG
(CHEMBL5169987)
Show SMILES Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1
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n/an/a 5.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))		BDBM50595924
PNG
(CHEMBL5169987)
Show SMILES Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1
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n/an/a 5.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50468261
PNG
(Tyrphostin Ag 879 | Tyrphostin Ag-879)
Show SMILES CC(C)(C)c1cc(\C=C(/C#N)C(N)=S)cc(c1O)C(C)(C)C
Show InChI InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
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n/an/a 1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))		BDBM50113255
PNG
(5-[2-(5-Nitro-furan-2-yl)-vinyl]-furan-2-carboxyli...)
Show SMILES COC(=O)c1ccc(\C=C\c2ccc(o2)[N+]([O-])=O)o1
Show InChI InChI=1S/C12H9NO6/c1-17-12(14)10-6-4-8(18-10)2-3-9-5-7-11(19-9)13(15)16/h2-7H,1H3/b3-2+
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n/an/a 1.26E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00302
BindingDB Entry DOI: 10.7270/Q20Z779V
More data for this
Ligand-Target Pair
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