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Compile Data Set for Download or QSAR

Found 1201 hits with Last Name = 'chapman' and Initial = 'j'   
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
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.350n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.350n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.700n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.700n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Homo sapiens (Human))
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
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0.700n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 1583-6 (2001)


BindingDB Entry DOI: 10.7270/Q20R9NQW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.70n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.70n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217008
PNG
(CHEMBL230904 | N-(1-(2-fluoroethyl)piperidin-4-yl)...)
Show SMILES FCCN1CCN(CCNC(=O)c2ccc(I)cc2)CC1
Show InChI InChI=1S/C15H21FIN3O/c16-5-7-19-9-11-20(12-10-19)8-6-18-15(21)13-1-3-14(17)4-2-13/h1-4H,5-12H2,(H,18,21)
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6n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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8n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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8n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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8n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217012
PNG
(CHEMBL231120 | N-(4-(2-azanorborn-2-yl)butyl)-4-io...)
Show SMILES Ic1ccc(cc1)C(=O)NCCCCNN1CC2CCC1C2 |w:17.23,20.22|
Show InChI InChI=1S/C17H24IN3O/c18-15-6-4-14(5-7-15)17(22)19-9-1-2-10-20-21-12-13-3-8-16(21)11-13/h4-7,13,16,20H,1-3,8-12H2,(H,19,22)
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32n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217015
PNG
(CHEMBL231119 | N-(1-(2-hydroxyethyl)piperidin-4-yl...)
Show SMILES OCCN1CCN(CCNC(=O)c2ccc(I)cc2)CC1
Show InChI InChI=1S/C15H22IN3O2/c16-14-3-1-13(2-4-14)15(21)17-5-6-18-7-9-19(10-8-18)11-12-20/h1-4,20H,5-12H2,(H,17,21)
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140n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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220n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Homo sapiens (Human))
BDBM50092055
PNG
((2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O)cc1 |c:4|
Show InChI InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
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>400n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 1583-6 (2001)


BindingDB Entry DOI: 10.7270/Q20R9NQW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004664
PNG
(CHEMBL107892 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3
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460n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217014
PNG
(CHEMBL230903 | N-(2-(diethylamino)ethyl)-5-iodo-2-...)
Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(NS(=O)(=O)c2ccc(C)cc2)cc1OC
Show InChI InChI=1S/C21H28IN3O4S/c1-5-25(6-2)12-11-23-21(26)17-13-18(22)19(14-20(17)29-4)24-30(27,28)16-9-7-15(3)8-10-16/h7-10,13-14,24H,5-6,11-12H2,1-4H3,(H,23,26)
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650n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217009
PNG
(4-acetamido-N-(4-(2-azanorborn-2-yl)butyl)-5-iodo-...)
Show SMILES COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCNN1CC2CCC1C2 |w:26.26,23.23,TLB:20:21:25.24:27|
Show InChI InChI=1S/C20H29IN4O3/c1-13(26)24-18-11-19(28-2)16(10-17(18)21)20(27)22-7-3-4-8-23-25-12-14-5-6-15(25)9-14/h10-11,14-15,23H,3-9,12H2,1-2H3,(H,22,27)(H,24,26)
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680n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217013
PNG
(CHEMBL230692 | N-(2-(diethylamino)ethyl)-5-iodo-2-...)
Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(NS(C)(=O)=O)cc1OC
Show InChI InChI=1S/C15H24IN3O4S/c1-5-19(6-2)8-7-17-15(20)11-9-12(16)13(10-14(11)23-3)18-24(4,21)22/h9-10,18H,5-8H2,1-4H3,(H,17,20)
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800n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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870n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004652
PNG
(CHEMBL321605 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NN)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H22N6O5S/c1-20(2)9-11-3-4-12(27-11)10-28-6-5-18-13-7-14(19-17)16(22(25)26)8-15(13)21(23)24/h3-4,7-8,18-19H,5-6,9-10,17H2,1-2H3
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1.10E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217018
PNG
(CHEMBL395005 | N-(4-(dipropylamino)butyl)-4-iodobe...)
Show SMILES CCCN(CCC)CCCCNC(=O)c1ccc(I)cc1
Show InChI InChI=1S/C17H27IN2O/c1-3-12-20(13-4-2)14-6-5-11-19-17(21)15-7-9-16(18)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,19,21)
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1.30E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.50E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.50E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]methylscopolamine [3H]NMS from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217010
PNG
(4-acetamido-N-(4-(N-butyl-N-methylamino)butyl)-5-i...)
Show SMILES CCCCN(C)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
Show InChI InChI=1S/C19H30IN3O3/c1-5-6-10-23(3)11-8-7-9-21-19(25)15-12-16(20)17(22-14(2)24)13-18(15)26-4/h12-13H,5-11H2,1-4H3,(H,21,25)(H,22,24)
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1.60E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50092740
PNG
(4-Acetylamino-N-(2-diethylamino-ethyl)-5-iodo-2-me...)
Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
Show InChI InChI=1S/C16H24IN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)
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1.65E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217011
PNG
(4-acetamido-N-(4-(butylamino)butyl)-5-iodo-2-metho...)
Show SMILES CCCCNCCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
Show InChI InChI=1S/C18H28IN3O3/c1-4-5-8-20-9-6-7-10-21-18(24)14-11-15(19)16(22-13(2)23)12-17(14)25-3/h11-12,20H,4-10H2,1-3H3,(H,21,24)(H,22,23)
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2.50E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Retinoic acid receptor gamma


(Homo sapiens (Human))
BDBM50100957
PNG
((3E,5E,7E,9E)-1-(4-Hydroxy-phenyl)-4,8-dimethyl-10...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=CC(C)=CC(=O)Cc1ccc(O)cc1 |w:18.19,15.16,c:4|
Show InChI InChI=1S/C27H34O2/c1-20(11-16-26-22(3)10-7-17-27(26,4)5)8-6-9-21(2)18-25(29)19-23-12-14-24(28)15-13-23/h6,8-9,11-16,18,28H,7,10,17,19H2,1-5H3/b9-6?,16-11+,20-8+,21-18?
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>4.00E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor gamma


Bioorg Med Chem Lett 11: 1583-6 (2001)


BindingDB Entry DOI: 10.7270/Q20R9NQW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217016
PNG
(4-acetamido-N-(4-(N-isopropyl-N-methylamino)butyl)...)
Show SMILES COc1cc(NC(C)=O)c(I)cc1C(=O)NCCCCN(C)C(C)C
Show InChI InChI=1S/C18H28IN3O3/c1-12(2)22(4)9-7-6-8-20-18(24)14-10-15(19)16(21-13(3)23)11-17(14)25-5/h10-12H,6-9H2,1-5H3,(H,20,24)(H,21,23)
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5.20E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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5.80E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity of the compound against mouse Muscarinic acetylcholine receptor M2 using heart tissue and [3H]-N-methylscopolamine


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50217017
PNG
(4-acetamido-N-(4-(dipropylamino)butyl)-5-iodo-2-me...)
Show SMILES CCCN(CCC)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
Show InChI InChI=1S/C20H32IN3O3/c1-5-10-24(11-6-2)12-8-7-9-22-20(26)16-13-17(21)18(23-15(3)25)14-19(16)27-4/h13-14H,5-12H2,1-4H3,(H,22,26)(H,23,25)
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7.80E+3n/an/an/an/an/an/an/an/a



Radiopharmaceuticals Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 3561-72 (2007)


Article DOI: 10.1021/jm0701627
BindingDB Entry DOI: 10.7270/Q27H1JBF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004664
PNG
(CHEMBL107892 | N-[2-(5-Dimethylaminomethyl-furan-2...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(N)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3
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9.50E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004661
PNG
(CHEMBL316973 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
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1.20E+4n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004652
PNG
(CHEMBL321605 | [2-(5-Dimethylaminomethyl-furan-2-y...)
Show SMILES CN(C)Cc1ccc(CSCCNc2cc(NN)c(cc2[N+]([O-])=O)[N+]([O-])=O)o1
Show InChI InChI=1S/C16H22N6O5S/c1-20(2)9-11-3-4-12(27-11)10-28-6-5-18-13-7-14(19-17)16(22(25)26)8-15(13)21(23)24/h3-4,7-8,18-19H,5-6,9-10,17H2,1-2H3
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1.20E+4n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-methylscopolamine ([3H]-NMS) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Mus musculus)
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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6.60E+4n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-oxotremorine ([3H]-OXO-M) from mouse cerebral cortex


J Med Chem 35: 3141-7 (1992)


BindingDB Entry DOI: 10.7270/Q200012X
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50088436
PNG
(BS-749 | CHEBI:76987 | Metacetamol)
Show SMILES CC(=O)Nc1cccc(O)c1
Show InChI InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
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9.50E+6n/an/an/an/an/an/an/an/a



Pacific University Oregon

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 assessed as chlorzoxazone 6-hydroxylase activity by HPLC analysis


Drug Metab Dispos 40: 1460-5 (2012)


Article DOI: 10.1124/dmd.112.045492
BindingDB Entry DOI: 10.7270/Q27H1M9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443131
PNG
(US10654833, Compound 5)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1cc(ccc1F)C(O)=O
Show InChI InChI=1S/C25H20FN5O3/c1-14(2)31-13-27-29-23(31)21-4-3-5-22(28-21)30-12-17-7-6-15(10-19(17)24(30)32)18-11-16(25(33)34)8-9-20(18)26/h3-11,13-14H,12H2,1-2H3,(H,33,34)
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n/an/a 0.300n/an/an/an/an/an/a



Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153906
PNG
(CHEMBL3775169)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 0.410n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443190
PNG
(US10654833, Compound 102)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1cccc(c1)C(C)(C)C(O)=O
Show InChI InChI=1S/C28H27N5O3/c1-17(2)33-16-29-31-25(33)23-9-6-10-24(30-23)32-15-20-12-11-19(14-22(20)26(32)34)18-7-5-8-21(13-18)28(3,4)27(35)36/h5-14,16-17H,15H2,1-4H3,(H,35,36)
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n/an/a 0.700n/an/an/an/an/an/a



Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 0.75n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153979
PNG
(CHEMBL3774904)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 1.10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443135
PNG
(US10654833, Compound 13)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1cc(cc(c1)C(O)=O)C#N
Show InChI InChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-4-3-5-23(29-22)31-13-18-7-6-17(11-21(18)25(31)33)19-8-16(12-27)9-20(10-19)26(34)35/h3-11,14-15H,13H2,1-2H3,(H,34,35)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443199
PNG
(US10654833, Compound 113)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1nccc(C(O)=O)c1F
Show InChI InChI=1S/C24H19FN6O3/c1-13(2)31-12-27-29-22(31)18-4-3-5-19(28-18)30-11-15-7-6-14(10-17(15)23(30)32)21-20(25)16(24(33)34)8-9-26-21/h3-10,12-13H,11H2,1-2H3,(H,33,34)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153902
PNG
(CHEMBL3775557)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 1.70n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443174
PNG
(US10654833, Compound 86)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1ccc(cc1)C1(CC1)C(O)=O
Show InChI InChI=1S/C28H25N5O3/c1-17(2)33-16-29-31-25(33)23-4-3-5-24(30-23)32-15-20-7-6-19(14-22(20)26(32)34)18-8-10-21(11-9-18)28(12-13-28)27(35)36/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,35,36)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443203
PNG
(US10654833, Compound 117)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1cnc(N)c(c1)C(O)=O
Show InChI InChI=1S/C24H21N7O3/c1-13(2)31-12-27-29-22(31)19-4-3-5-20(28-19)30-11-15-7-6-14(8-17(15)23(30)32)16-9-18(24(33)34)21(25)26-10-16/h3-10,12-13H,11H2,1-2H3,(H2,25,26)(H,33,34)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153903
PNG
(CHEMBL3775336)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-11(6-13(12)24-2)19-7-20-16(8)21-10-4-3-9(17)15(22)14(10)18/h3-7,22H,1-2H3,(H,19,20,21)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443200
PNG
(US10654833, Compound 114)
Show SMILES CC(C)n1cnnc1-c1cccc(n1)N1Cc2ccc(cc2C1=O)-c1nccc(C(O)=O)c1C
Show InChI InChI=1S/C25H22N6O3/c1-14(2)31-13-27-29-23(31)20-5-4-6-21(28-20)30-12-17-8-7-16(11-19(17)24(30)32)22-15(3)18(25(33)34)9-10-26-22/h4-11,13-14H,12H2,1-3H3,(H,33,34)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5


(Homo sapiens (Human))
BDBM443175
PNG
(US10654833, Compound 87)
Show SMILES OC(=O)C1(CC1)c1ccc(cc1)-c1ccc2CN(C(=O)c2c1)c1cccc(n1)-c1nncn1C1CC1
Show InChI InChI=1S/C28H23N5O3/c34-26-22-14-18(17-6-8-20(9-7-17)28(12-13-28)27(35)36)4-5-19(22)15-32(26)24-3-1-2-23(30-24)25-31-29-16-33(25)21-10-11-21/h1-9,14,16,21H,10-13,15H2,(H,35,36)
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Hepatikos Therapeutics, LLC

US Patent


Assay Description
Inhibition of ASK1 kinase activity was determined radiometrically using 33P substrate incorporation (Reaction Biology Corp., Malvern, Pa.). Briefly, ...


US Patent US10654833 (2020)


BindingDB Entry DOI: 10.7270/Q2F192R3
More data for this
Ligand-Target Pair
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