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Compile Data Set for Download or QSAR

Found 197 hits with Last Name = 'yoon' and Initial = 'jh'   
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
Disintegrin and metalloproteinase domain-containing protein 9


(Homo sapiens (Human))		BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
In vitro inhibition of A disintegrin and metalloproteinase domain 9 (ADAM9)

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246252
PNG
(CHEMBL521075 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
Show InChI InChI=1S/C22H25ClN4O4/c1-4-19(29)27-17-10-15-20(14(7-8-28)21(17)31-3)25-12-26-22(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,4,7-8,11H2,1-3H3,(H,27,29)(H,24,25,26)
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n/an/a 1n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317169
PNG
((2'Z,3'E)-5-Nitro-5'-fluoro-indirubin-3'-oxime | C...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(=O)[c-](-c3[nH]c4ccc(F)cc4c3N=[OH+])c2c1 |(19.84,4.61,;18.7,3.57,;17.23,4.04,;19.03,2.07,;20.5,1.6,;20.83,.09,;19.69,-.94,;19.69,-2.48,;18.22,-2.96,;17.74,-4.42,;17.32,-1.71,;15.78,-1.71,;14.87,-2.97,;13.39,-2.49,;12.06,-3.26,;10.72,-2.49,;10.73,-.94,;9.39,-.17,;12.05,-.17,;13.39,-.93,;14.87,-.45,;15.34,1.01,;16.85,1.33,;18.22,-.46,;17.9,1.03,)|
Show InChI InChI=1S/C16H8FN4O4/c17-7-1-3-12-10(5-7)14(20-23)15(18-12)13-9-6-8(21(24)25)2-4-11(9)19-16(13)22/h1-6,18H,(H,19,22)/q-1/p+1
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n/an/a 1.70n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317171
PNG
((2'Z,3'E)-5-Fluoro-5'-fluoro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(F)cc2c1N=O
Show InChI InChI=1S/C16H9F2N3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 1.80n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O |(-8.68,.59,;-7.35,-.18,;-7.35,-1.72,;-6.01,-2.49,;-4.68,-1.72,;-3.21,-2.2,;-2.29,-.95,;-3.21,.31,;-2.73,1.77,;-1.22,2.09,;-4.68,-.17,;-6.02,.59,;-.75,-.95,;.15,.3,;-.18,1.8,;.96,2.83,;2.43,2.36,;2.75,.85,;1.61,-.18,;1.61,-1.72,;.15,-2.19,;-.33,-3.66,;.63,4.33,;1.77,5.37,;-.84,4.8,)|
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317163
PNG
((2'Z,3'E)-5-Fluoro-5'-hydroxy-indirubin-3'-oxime |...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H10FN3O3/c17-7-1-3-11-9(5-7)13(16(22)19-11)15-14(20-23)10-6-8(21)2-4-12(10)18-15/h1-6,13,18,21H,(H,19,22)
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n/an/a 2.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246104
PNG
(CHEMBL512174 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(=O)C(F)(F)F)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C22H22ClF3N4O3/c1-4-5-13-18-14(9-16(19(13)33-3)30-21(31)22(24,25)26)20(29-11-28-18)27-10-12-6-7-17(32-2)15(23)8-12/h6-9,11H,4-5,10H2,1-3H3,(H,30,31)(H,27,28,29)
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n/an/a 4n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246145
PNG
(CHEMBL471702 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(=O)CC)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C23H27ClN4O3/c1-5-7-15-21-16(11-18(22(15)31-4)28-20(29)6-2)23(27-13-26-21)25-12-14-8-9-19(30-3)17(24)10-14/h8-11,13H,5-7,12H2,1-4H3,(H,28,29)(H,25,26,27)
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n/an/a 5n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317162
PNG
((2'Z,3'E)-5-Chloro-5'-hydroxy-indirubin-3'-oxime |...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(Cl)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H10ClN3O3/c17-7-1-3-11-9(5-7)13(16(22)19-11)15-14(20-23)10-6-8(21)2-4-12(10)18-15/h1-6,13,18,21H,(H,19,22)
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n/an/a 5.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 12


(Homo sapiens (Human))		BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 5.93n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
Inhibition of A disintegrin and metalloproteinase domain 12 (ADAM12) binding in cell based assay

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317177
PNG
(5-nitroindirubin-3'-oxime | CHEMBL369303)
Show SMILES Oc1[nH]c2ccc(cc2c1-c1[nH]c2ccccc2c1N=O)[N+]([O-])=O |(-.11,-4.55,;.8,-3.31,;2.35,-3.31,;2.82,-1.84,;4.22,-1.22,;4.38,.32,;3.13,1.23,;1.73,.6,;1.58,-.94,;.33,-1.84,;-1.21,-1.82,;-2.13,-3.07,;-3.6,-2.58,;-4.91,-3.35,;-6.24,-2.58,;-6.24,-1.05,;-4.91,-.26,;-3.58,-1.03,;-2.11,-.57,;-1.62,.9,;-2.65,2.04,;3.29,2.75,;4.69,3.38,;2.05,3.65,)|
Show InChI InChI=1S/C16H9N4O4/c21-16-13(10-7-8(20(23)24)5-6-12(10)18-16)15-14(19-22)9-3-1-2-4-11(9)17-15/h1-7,17H,(H,18,21)/q-1/p+1
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n/an/a 7.40n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
In vitro inhibition of A disintegrin and metalloproteinase domain 17 (ADAM17, TACE)

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246015
PNG
(CHEMBL473301 | N-(3-chloro-4-methoxybenzyl)-7-chlo...)
Show SMILES COc1ccc(CNc2ncnc3cc(Cl)c(cc23)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C16H12Cl2N4O3/c1-25-15-3-2-9(4-12(15)18)7-19-16-10-5-14(22(23)24)11(17)6-13(10)20-8-21-16/h2-6,8H,7H2,1H3,(H,19,20,21)
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n/an/a 8n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317170
PNG
((2'Z,3'E)-5-Chloro-5'-fluoro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2[nH]c(C3C(=O)Nc4ccc(Cl)cc34)c(N=O)c2c1
Show InChI InChI=1S/C16H9ClFN3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))		BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
In vitro inhibition of A disintegrin and metalloproteinase domain 10 (ADAM10)

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317164
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-hydroxy-indirubin-...)
Show SMILES Oc1ccc2[nH]c(C3C(=O)Nc4ccc(OC(F)(F)F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C17H10F3N3O4/c18-17(19,20)27-8-2-4-11-9(6-8)13(16(25)22-11)15-14(23-26)10-5-7(24)1-3-12(10)21-15/h1-6,13,21,24H,(H,22,25)
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n/an/a 8.30n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317173
PNG
((2'Z,3'E)-5-Nitro-5'-methyl-indirubin-3'-oxime | C...)
Show SMILES Cc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O |(23.35,-22.07,;24.68,-22.84,;24.68,-24.38,;26.01,-25.15,;27.35,-24.38,;28.82,-24.86,;29.73,-23.61,;28.82,-22.35,;29.3,-20.89,;30.8,-20.57,;27.34,-22.83,;26.01,-22.07,;31.27,-23.61,;32.17,-22.36,;31.85,-20.86,;32.98,-19.83,;34.46,-20.3,;34.78,-21.81,;33.64,-22.84,;33.64,-24.38,;32.18,-24.85,;31.7,-26.32,;32.66,-18.33,;33.79,-17.29,;31.19,-17.86,)|
Show InChI InChI=1S/C17H11N4O4/c1-8-2-4-13-11(6-8)15(20-23)16(18-13)14-10-7-9(21(24)25)3-5-12(10)19-17(14)22/h2-7,18H,1H3,(H,19,22)/q-1/p+1
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n/an/a 8.70n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246199
PNG
(CHEMBL488265 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(C)=O)cc23)cc1Cl
Show InChI InChI=1S/C21H23ClN4O4/c1-12(28)26-17-9-15-19(14(6-7-27)20(17)30-3)24-11-25-21(15)23-10-13-4-5-18(29-2)16(22)8-13/h4-5,8-9,11,27H,6-7,10H2,1-3H3,(H,26,28)(H,23,24,25)
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n/an/a 10n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM14390
PNG
(5-[2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phen...)
Show SMILES CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
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n/an/a 10n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317167
PNG
((2'Z,3'E)-5-Fluoro-5'-chloro-indirubin-3'-oxime | ...)
Show SMILES Fc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(Cl)cc2c1N=O
Show InChI InChI=1S/C16H9ClFN3O2/c17-7-1-3-12-10(5-7)14(21-23)15(19-12)13-9-6-8(18)2-4-11(9)20-16(13)22/h1-6,13,19H,(H,20,22)
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n/an/a 10n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317166
PNG
((2'Z,3'E)-5-Chloro-5'-chloro-indirubin-3'-oxime | ...)
Show SMILES Clc1ccc2NC(=O)C(c2c1)c1[nH]c2ccc(Cl)cc2c1N=O
Show InChI InChI=1S/C16H9Cl2N3O2/c17-7-1-3-11-9(5-7)13(16(22)20-11)15-14(21-23)10-6-8(18)2-4-12(10)19-15/h1-6,13,19H,(H,20,22)
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n/an/a 11n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246070
PNG
(CHEMBL470310 | N-(3-chloro-4-methoxybenzyl)-8-ally...)
Show SMILES COc1ccc(CNc2ncnc3c(CC=C)c(OC)c(cc23)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C20H19ClN4O4/c1-4-5-13-18-14(9-16(25(26)27)19(13)29-3)20(24-11-23-18)22-10-12-6-7-17(28-2)15(21)8-12/h4,6-9,11H,1,5,10H2,2-3H3,(H,22,23,24)
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n/an/a 12n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM14777
PNG
((2R,8R)-2-(2H-1,3-benzodioxol-5-yl)-6-methyl-3,6,1...)
Show SMILES [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246069
PNG
(4-(3-chloro-4-methoxybenzylamino)-8-allyl-6-nitroq...)
Show SMILES COc1ccc(CNc2ncnc3c(CC=C)c(O)c(cc23)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C19H17ClN4O4/c1-3-4-12-17-13(8-15(18(12)25)24(26)27)19(23-10-22-17)21-9-11-5-6-16(28-2)14(20)7-11/h3,5-8,10,25H,1,4,9H2,2H3,(H,21,22,23)
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n/an/a 12n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM50317161
PNG
((2'Z,3'E)-5-Nitro-5'-hydroxy-indirubin-3'-oxime | ...)
Show SMILES Oc1ccc2[nH]c(c(N=[OH+])c2c1)-[c-]1c2cc(ccc2[nH]c1=O)[N+]([O-])=O |(-8.68,.59,;-7.35,-.18,;-7.35,-1.72,;-6.01,-2.49,;-4.68,-1.72,;-3.21,-2.2,;-2.29,-.95,;-3.21,.31,;-2.73,1.77,;-1.22,2.09,;-4.68,-.17,;-6.02,.59,;-.75,-.95,;.15,.3,;-.18,1.8,;.96,2.83,;2.43,2.36,;2.75,.85,;1.61,-.18,;1.61,-1.72,;.15,-2.19,;-.33,-3.66,;.63,4.33,;1.77,5.37,;-.84,4.8,)|
Show InChI InChI=1S/C16H9N4O5/c21-8-2-4-12-10(6-8)14(19-23)15(17-12)13-9-5-7(20(24)25)1-3-11(9)18-16(13)22/h1-6,17,21H,(H,18,22)/q-1/p+1
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n/an/a 13n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B after 40 mins by liquid scintillation counting

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246148
PNG
(CHEMBL470492 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2ncnc3c(CCN(C)C)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
Show InChI InChI=1S/C23H25ClF3N5O3/c1-32(2)8-7-14-19-15(10-17(20(14)35-4)31-22(33)23(25,26)27)21(30-12-29-19)28-11-13-5-6-18(34-3)16(24)9-13/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,31,33)(H,28,29,30)
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n/an/a 14n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246146
PNG
(CHEMBL471703 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(=O)C(C)(C)C)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C25H31ClN4O3/c1-7-8-16-21-17(12-19(22(16)33-6)30-24(31)25(2,3)4)23(29-14-28-21)27-13-15-9-10-20(32-5)18(26)11-15/h9-12,14H,7-8,13H2,1-6H3,(H,30,31)(H,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 12


(Homo sapiens (Human))		BDBM50156477
PNG
(CHEMBL366034 | {3-(3-Bromo-phenyl)-2-[(furan-2-car...)
Show SMILES OC(=O)CNC(=O)C(\NC(=O)c1ccco1)=C/c1cccc(Br)c1
Show InChI InChI=1S/C16H13BrN2O5/c17-11-4-1-3-10(7-11)8-12(15(22)18-9-14(20)21)19-16(23)13-5-2-6-24-13/h1-8H,9H2,(H,18,22)(H,19,23)(H,20,21)/b12-8+
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n/an/a 16.7n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
Inhibition of A disintegrin and metalloproteinase domain 12 (ADAM12) binding in cell based assay

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246197
PNG
(CHEMBL520074 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CC=C)c1OC
Show InChI InChI=1S/C23H25ClN4O3/c1-5-7-15-21-16(11-18(22(15)31-4)28-20(29)6-2)23(27-13-26-21)25-12-14-8-9-19(30-3)17(24)10-14/h5,8-11,13H,1,6-7,12H2,2-4H3,(H,28,29)(H,25,26,27)
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n/an/a 18n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246106
PNG
(CHEMBL471529 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(C)=O)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C22H25ClN4O3/c1-5-6-15-20-16(10-18(21(15)30-4)27-13(2)28)22(26-12-25-20)24-11-14-7-8-19(29-3)17(23)9-14/h7-10,12H,5-6,11H2,1-4H3,(H,27,28)(H,24,25,26)
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n/an/a 18n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246107
PNG
(CHEMBL471701 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(=O)C2CC2)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C24H27ClN4O3/c1-4-5-16-21-17(11-19(22(16)32-3)29-24(30)15-7-8-15)23(28-13-27-21)26-12-14-6-9-20(31-2)18(25)10-14/h6,9-11,13,15H,4-5,7-8,12H2,1-3H3,(H,29,30)(H,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246147
PNG
(CHEMBL513593 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2ncnc3c(CCN4CCCCC4)c(OC)c(NC(=O)C(F)(F)F)cc23)cc1Cl
Show InChI InChI=1S/C26H29ClF3N5O3/c1-37-21-7-6-16(12-19(21)27)14-31-24-18-13-20(34-25(36)26(28,29)30)23(38-2)17(22(18)32-15-33-24)8-11-35-9-4-3-5-10-35/h6-7,12-13,15H,3-5,8-11,14H2,1-2H3,(H,34,36)(H,31,32,33)
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n/an/a 19n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246251
PNG
(CHEMBL488080 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2ncnc3c(CCO)c(OC)c(NC(=O)C(C)C)cc23)cc1Cl
Show InChI InChI=1S/C23H27ClN4O4/c1-13(2)23(30)28-18-10-16-20(15(7-8-29)21(18)32-4)26-12-27-22(16)25-11-14-5-6-19(31-3)17(24)9-14/h5-6,9-10,12-13,29H,7-8,11H2,1-4H3,(H,28,30)(H,25,26,27)
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n/an/a 21n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294427
PNG
(US9586959, Compound disclosed in WO 2010030785, Ex...)
Show SMILES CN1CCN(CC1)c1nc2ccc(Cl)cc2n2cnnc12
Show InChI InChI=1S/C14H15ClN6/c1-19-4-6-20(7-5-19)13-14-18-16-9-21(14)12-8-10(15)2-3-11(12)17-13/h2-3,8-9H,4-7H2,1H3
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317165
PNG
((2'Z,3'E)-5-Nitro-5'-chloro-indirubin-3'-oxime | C...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c(=O)[c-](-c3[nH]c4ccc(Cl)cc4c3N=[OH+])c2c1 |(18.15,-5.7,;17.01,-6.74,;15.55,-6.27,;17.34,-8.24,;18.82,-8.71,;19.14,-10.22,;18,-11.25,;18,-12.79,;16.53,-13.26,;16.06,-14.73,;15.63,-12.02,;14.09,-12.02,;13.18,-13.27,;11.7,-12.79,;10.37,-13.56,;9.04,-12.79,;9.04,-11.25,;7.7,-10.48,;10.37,-10.48,;11.7,-11.24,;13.18,-10.76,;13.65,-9.3,;15.16,-8.98,;16.53,-10.77,;16.21,-9.27,)|
Show InChI InChI=1S/C16H8ClN4O4/c17-7-1-3-12-10(5-7)14(20-23)15(18-12)13-9-6-8(21(24)25)2-4-11(9)19-16(13)22/h1-6,18H,(H,19,22)/q-1/p+1
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n/an/a 24n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 12


(Homo sapiens (Human))		BDBM50156475
PNG
(2-[2-[(5-Bromo-furan-2-carbonyl)-amino]-3-(4-bromo...)
Show SMILES CC(NC(=O)C(\NC(=O)c1ccc(Br)o1)=C/c1ccc(Br)cc1)C(O)=O
Show InChI InChI=1S/C17H14Br2N2O5/c1-9(17(24)25)20-15(22)12(8-10-2-4-11(18)5-3-10)21-16(23)13-6-7-14(19)26-13/h2-9H,1H3,(H,20,22)(H,21,23)(H,24,25)/b12-8+
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n/an/a 24.8n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
Inhibition of A disintegrin and metalloproteinase domain 12 (ADAM12) binding in cell based assay

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294407
PNG
(US9586959, Compound 69 | US9586959, Compound 95)
Show SMILES CNC1CN(C1)c1nc2ncc(Br)cc2n2nnnc12
Show InChI InChI=1S/C11H11BrN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294407
PNG
(US9586959, Compound 69 | US9586959, Compound 95)
Show SMILES CNC1CN(C1)c1nc2ncc(Br)cc2n2nnnc12
Show InChI InChI=1S/C11H11BrN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at recombinant human histamine H4 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine induced st...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294418
PNG
(US9586959, Compound 96)
Show SMILES CN1CCN(CC1)c1nc2ncc(Br)cc2n2nnnc12
Show InChI InChI=1S/C12H13BrN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM22566
PNG
(5-chloro-2-[(4-methylpiperazin-1-yl)carbonyl]-1H-i...)
Show SMILES CN1CCN(CC1)C(=O)c1cc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246105
PNG
(CHEMBL471528 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCc1c(OC)c(NC(=O)CN)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12
Show InChI InChI=1S/C22H26ClN5O3/c1-4-5-14-20-15(9-17(21(14)31-3)28-19(29)10-24)22(27-12-26-20)25-11-13-6-7-18(30-2)16(23)8-13/h6-9,12H,4-5,10-11,24H2,1-3H3,(H,28,29)(H,25,26,27)
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n/an/a 29n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246068
PNG
(CHEMBL472558 | N-(3-chloro-4-methoxybenzyl)-7-meth...)
Show SMILES COc1ccc(CNc2ncnc3cc(OC)c(cc23)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C17H15ClN4O4/c1-25-15-4-3-10(5-12(15)18)8-19-17-11-6-14(22(23)24)16(26-2)7-13(11)20-9-21-17/h3-7,9H,8H2,1-2H3,(H,19,20,21)
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n/an/a 32n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Bos taurus)		BDBM50246198
PNG
(CHEMBL488091 | N-(4-(3-chloro-4-methoxybenzylamino...)
Show SMILES CCCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CC=C)c1OC
Show InChI InChI=1S/C24H27ClN4O3/c1-5-7-16-22-17(12-19(23(16)32-4)29-21(30)8-6-2)24(28-14-27-22)26-13-15-9-10-20(31-3)18(25)11-15/h5,9-12,14H,1,6-8,13H2,2-4H3,(H,29,30)(H,26,27,28)
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n/an/a 32n/an/an/an/an/an/a



Chong Kun Dang Research Institute

Curated by ChEMBL


Assay Description
Inhibition of bovine PDE5

Bioorg Med Chem Lett 18: 6279-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.108
BindingDB Entry DOI: 10.7270/Q2SB45MV
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294386
PNG
(US9586959, Compound 49)
Show SMILES CN1CCN(CC1)c1nc2ncc(I)cc2n2cnnc12
Show InChI InChI=1S/C13H14IN7/c1-19-2-4-20(5-3-19)12-13-18-16-8-21(13)10-6-9(14)7-15-11(10)17-12/h6-8H,2-5H2,1H3
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 12


(Homo sapiens (Human))		BDBM50156476
PNG
(2-[2-Benzoylamino-3-(2-fluoro-phenyl)-acryloylamin...)
Show SMILES CC(C)C(NC(=O)C(\NC(=O)c1ccccc1)=C/c1ccccc1F)C(O)=O
Show InChI InChI=1S/C21H21FN2O4/c1-13(2)18(21(27)28)24-20(26)17(12-15-10-6-7-11-16(15)22)23-19(25)14-8-4-3-5-9-14/h3-13,18H,1-2H3,(H,23,25)(H,24,26)(H,27,28)/b17-12+
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n/an/a 40.5n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
Inhibition of A disintegrin and metalloproteinase domain 12 (ADAM12) binding in cell based assay

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 12


(Homo sapiens (Human))		BDBM50156478
PNG
(2-{2-[(Furan-2-carbonyl)-amino]-3-furan-2-yl-acryl...)
Show SMILES CC(NC(=O)C(\NC(=O)c1ccco1)=C/c1ccco1)C(O)=O
Show InChI InChI=1S/C15H14N2O6/c1-9(15(20)21)16-13(18)11(8-10-4-2-6-22-10)17-14(19)12-5-3-7-23-12/h2-9H,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-8+
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n/an/a 42.3n/an/an/an/an/an/a



Department of Life Science and National Research Laboratory of Proteolysis

Curated by ChEMBL


Assay Description
Inhibition of A disintegrin and metalloproteinase domain 12 (ADAM12) binding in cell based assay

Bioorg Med Chem Lett 14: 6071-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.082
BindingDB Entry DOI: 10.7270/Q29Z94DH
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294377
PNG
(US9586959, Compound 29)
Show SMILES Clc1cnc2nc(N3CCN4CCCC4C3)c3nncn3c2c1
Show InChI InChI=1S/C15H16ClN7/c16-10-6-12-13(17-7-10)19-14(15-20-18-9-23(12)15)22-5-4-21-3-1-2-11(21)8-22/h6-7,9,11H,1-5,8H2
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))		BDBM294415
PNG
(US9586959, Compound 93)
Show SMILES CNC1CN(C1)c1nc2ncc(Cl)cc2n2nnnc12
Show InChI InChI=1S/C11H11ClN8/c1-13-7-4-19(5-7)10-11-16-17-18-20(11)8-2-6(12)3-14-9(8)15-10/h2-3,7,13H,4-5H2,1H3
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta sc...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))		BDBM294361
PNG
(US9586959, Compound 4)
Show SMILES CN1CCN(CC1)c1nc2ncc(Cl)cc2n2cnnc12
Show InChI InChI=1S/C13H14ClN7/c1-19-2-4-20(5-3-19)12-13-18-16-8-21(13)10-6-9(14)7-15-11(10)17-12/h6-8H,2-5H2,1H3
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n/an/a 57n/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]BRL 43694 from human recombinant 5-HT3 receptor after 120 mins by scintillation counting analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.7b01855
BindingDB Entry DOI: 10.7270/Q2ZG6WZQ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1


(Homo sapiens (Human))		BDBM50317172
PNG
((2'Z,3'E)-5-Trifluoromethoxy-5'-fluoro-indirubin-3...)
Show SMILES Fc1ccc2[nH]c(C3C(=O)Nc4ccc(OC(F)(F)F)cc34)c(N=O)c2c1
Show InChI InChI=1S/C17H9F4N3O3/c18-7-1-3-12-10(5-7)14(24-26)15(22-12)13-9-6-8(27-17(19,20)21)2-4-11(9)23-16(13)25/h1-6,13,22H,(H,23,25)
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n/an/a 60n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E

J Med Chem 53: 3696-706 (2010)


Article DOI: 10.1021/jm100080z
BindingDB Entry DOI: 10.7270/Q2X92BFT
More data for this
Ligand-Target Pair
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