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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'harlan' and Initial = 'je'   
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
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50365695
PNG
(CHEMBL1958408)
Show SMILES O=c1cc(cc(NC2CCCCC2)[nH]1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H20N4O/c23-17-10-12(15-11-20-18-14(15)7-4-8-19-18)9-16(22-17)21-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,19,20)(H2,21,22,23)
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0.280n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426461
PNG
(CHEMBL2322677)
Show SMILES Clc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
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0.900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426464
PNG
(CHEMBL2322674)
Show SMILES N#Cc1cc(cc(NCc2ccccc2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C20H15N5/c21-11-16-9-15(18-13-24-20-17(18)7-4-8-22-20)10-19(25-16)23-12-14-5-2-1-3-6-14/h1-10,13H,12H2,(H,22,24)(H,23,25)
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426467
PNG
(CHEMBL2322683)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(F)n1)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(71.14,-14.48,;69.8,-15.24,;68.47,-14.47,;67.13,-15.24,;67.14,-16.78,;68.47,-17.55,;69.8,-16.78,;65.81,-17.55,;64.48,-16.78,;63.14,-17.55,;61.8,-16.78,;61.81,-15.24,;63.14,-14.47,;63.13,-12.93,;64.47,-15.23,;60.47,-17.55,;60.31,-19.08,;58.8,-19.4,;58.03,-18.07,;56.53,-17.75,;56.05,-16.3,;57.08,-15.14,;58.59,-15.47,;59.06,-16.93,)|
Show InChI InChI=1S/C18H19FN4O/c19-16-8-11(15-10-21-18-14(15)2-1-7-20-18)9-17(23-16)22-12-3-5-13(24)6-4-12/h1-2,7-10,12-13,24H,3-6H2,(H,20,21)(H,22,23)/t12-,13-
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1.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426468
PNG
(CHEMBL2322682)
Show SMILES Fc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H19FN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
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3.20n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426466
PNG
(CHEMBL2322684)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(cc(F)n1)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(17.72,-27.15,;16.38,-27.92,;15.05,-27.15,;13.71,-27.92,;13.73,-29.45,;15.05,-30.23,;16.38,-29.46,;12.39,-30.23,;11.06,-29.46,;9.72,-30.23,;8.39,-29.46,;8.39,-27.91,;9.72,-27.14,;9.71,-25.6,;11.05,-27.91,;7.05,-30.23,;6.89,-31.76,;5.38,-32.08,;4.61,-30.75,;3.11,-30.43,;2.63,-28.97,;3.67,-27.82,;5.17,-28.14,;5.64,-29.6,)|
Show InChI InChI=1S/C18H20FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,7-10,12-13H,3-6,20H2,(H,21,22)(H,23,24)/t12-,13-
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3.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426463
PNG
(CHEMBL2322675)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(n1)C#N)-c1c[nH]c2ncccc12 |r,wU:4.7,wD:1.0,(19.06,-40.41,;17.72,-41.18,;16.38,-40.41,;15.04,-41.18,;15.06,-42.71,;16.39,-43.49,;17.71,-42.72,;13.73,-43.48,;12.39,-42.72,;11.05,-43.49,;9.72,-42.72,;9.72,-41.17,;11.05,-40.4,;12.39,-41.17,;11.04,-38.87,;11.03,-37.33,;8.39,-43.49,;8.22,-45.02,;6.72,-45.34,;5.94,-44,;4.44,-43.69,;3.97,-42.23,;5,-41.08,;6.5,-41.4,;6.98,-42.86,)|
Show InChI InChI=1S/C19H19N5O/c20-10-14-8-12(17-11-22-19-16(17)2-1-7-21-19)9-18(24-14)23-13-3-5-15(25)6-4-13/h1-2,7-9,11,13,15,25H,3-6H2,(H,21,22)(H,23,24)/t13-,15-
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5.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426465
PNG
(CHEMBL2322673)
Show SMILES N#Cc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C19H19N5/c20-11-15-9-13(17-12-22-19-16(17)7-4-8-21-19)10-18(24-15)23-14-5-2-1-3-6-14/h4,7-10,12,14H,1-3,5-6H2,(H,21,22)(H,23,24)
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7.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426472
PNG
(CHEMBL2322678)
Show SMILES C1CCC(CC1)Nc1cc(ccn1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H20N4/c1-2-5-14(6-3-1)22-17-11-13(8-10-19-17)16-12-21-18-15(16)7-4-9-20-18/h4,7-12,14H,1-3,5-6H2,(H,19,22)(H,20,21)
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8.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426471
PNG
(CHEMBL2322679)
Show SMILES Cc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C19H22N4/c1-13-10-14(17-12-21-19-16(17)8-5-9-20-19)11-18(22-13)23-15-6-3-2-4-7-15/h5,8-12,15H,2-4,6-7H2,1H3,(H,20,21)(H,22,23)
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13n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426470
PNG
(CHEMBL2322680)
Show SMILES Cc1cc(cc(NCc2ccccc2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C20H18N4/c1-14-10-16(18-13-23-20-17(18)8-5-9-21-20)11-19(24-14)22-12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3,(H,21,23)(H,22,24)
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15n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426469
PNG
(CHEMBL2322681)
Show SMILES Cc1cc(cc(N[C@H]2CC[C@H](O)CC2)n1)-c1c[nH]c2ncccc12 |r,wU:7.6,wD:10.10,(29,-13.79,;29.01,-15.33,;27.68,-16.1,;27.68,-17.64,;29.01,-18.42,;30.35,-17.64,;31.68,-18.41,;33.02,-17.64,;33,-16.1,;34.34,-15.34,;35.67,-16.11,;37.01,-15.34,;35.67,-17.65,;34.34,-18.41,;30.34,-16.09,;26.34,-18.41,;26.18,-19.94,;24.67,-20.27,;23.9,-18.93,;22.4,-18.62,;21.92,-17.16,;22.95,-16.01,;24.46,-16.33,;24.93,-17.79,)|
Show InChI InChI=1S/C19H22N4O/c1-12-9-13(17-11-21-19-16(17)3-2-8-20-19)10-18(22-12)23-14-4-6-15(24)7-5-14/h2-3,8-11,14-15,24H,4-7H2,1H3,(H,20,21)(H,22,23)/t14-,15-
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27n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50426461
PNG
(CHEMBL2322677)
Show SMILES Clc1cc(cc(NC2CCCCC2)n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
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58n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM50426462
PNG
(CHEMBL2322676)
Show SMILES NC(=O)c1cc(cc(N[C@H]2CC[C@H](O)CC2)n1)-c1c[nH]c2ncccc12 |r,wU:9.8,wD:12.12,(34.56,-37.23,;33.23,-38,;31.9,-37.24,;33.24,-39.54,;31.91,-40.31,;31.91,-41.86,;33.24,-42.63,;34.58,-41.86,;35.91,-42.62,;37.25,-41.85,;37.23,-40.32,;38.57,-39.55,;39.9,-40.32,;41.24,-39.55,;39.9,-41.86,;38.57,-42.63,;34.57,-40.3,;30.57,-42.62,;30.41,-44.15,;28.9,-44.48,;28.13,-43.14,;26.63,-42.83,;26.15,-41.37,;27.19,-40.22,;28.69,-40.54,;29.16,-42,)|
Show InChI InChI=1S/C19H21N5O2/c20-18(26)16-8-11(15-10-22-19-14(15)2-1-7-21-19)9-17(24-16)23-12-3-5-13(25)6-4-12/h1-2,7-10,12-13,25H,3-6H2,(H2,20,26)(H,21,22)(H,23,24)/t12-,13-
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67n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Cdc7 using biotin-C6linker-TPSDSLIYDDGLS as substrate after 1 hr


ACS Med Chem Lett 4: 211-5 (2013)


Article DOI: 10.1021/ml300348c
BindingDB Entry DOI: 10.7270/Q2DR2WT6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310767
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CN(C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccncc1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C34H36N6O4S2/c41-33(43-23-31-19-36-25-46-31)38-29(17-26-7-3-1-4-8-26)21-40(20-28-11-13-35-14-12-28)22-30(18-27-9-5-2-6-10-27)39-34(42)44-24-32-37-15-16-45-32/h1-16,19,25,29-30H,17-18,20-24H2,(H,38,41)(H,39,42)/t29-,30-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310761
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES CC(C)CCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C33H41N5O4S2/c1-25(2)13-15-38(20-28(17-26-9-5-3-6-10-26)36-32(39)41-22-30-19-34-24-44-30)21-29(18-27-11-7-4-8-12-27)37-33(40)42-23-31-35-14-16-43-31/h3-12,14,16,19,24-25,28-29H,13,15,17-18,20-23H2,1-2H3,(H,36,39)(H,37,40)/t28-,29-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310765
PNG
(CHEMBL1077937 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES COc1cccc(CN(C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C[C@@H](Cc2ccccc2)NC(=O)OCc2nccs2)c1 |r|
Show InChI InChI=1S/C36H39N5O5S2/c1-44-32-14-8-13-29(19-32)21-41(22-30(17-27-9-4-2-5-10-27)39-35(42)45-24-33-20-37-26-48-33)23-31(18-28-11-6-3-7-12-28)40-36(43)46-25-34-38-15-16-47-34/h2-16,19-20,26,30-31H,17-18,21-25H2,1H3,(H,39,42)(H,40,43)/t30-,31+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310760
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CN(C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)CC1CC1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C32H37N5O4S2/c38-31(40-21-29-17-33-23-43-29)35-27(15-24-7-3-1-4-8-24)19-37(18-26-11-12-26)20-28(16-25-9-5-2-6-10-25)36-32(39)41-22-30-34-13-14-42-30/h1-10,13-14,17,23,26-28H,11-12,15-16,18-22H2,(H,35,38)(H,36,39)/t27-,28-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310764
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@@H](CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C35H37N5O4S2/c41-34(43-24-32-20-36-26-46-32)38-30(18-27-10-4-1-5-11-27)22-40(21-29-14-8-3-9-15-29)23-31(19-28-12-6-2-7-13-28)39-35(42)44-25-33-37-16-17-45-33/h1-17,20,26,30-31H,18-19,21-25H2,(H,38,41)(H,39,42)/t30-,31-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310751
PNG
(CHEMBL1079228 | Tris-N-[2-(thiazol-5-ylmethoxycarb...)
Show SMILES O=C(NC(CN(CC(Cc1ccccc1)NC(=O)OCc1cncs1)CC(Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1
Show InChI InChI=1S/C42H45N7O6S3/c50-40(53-26-37-21-43-29-57-37)46-34(18-31-10-4-1-5-11-31)23-49(24-35(19-32-12-6-2-7-13-32)47-41(51)54-27-38-22-44-30-58-38)25-36(20-33-14-8-3-9-15-33)48-42(52)55-28-39-45-16-17-56-39/h1-17,21-22,29-30,34-36H,18-20,23-28H2,(H,46,50)(H,47,51)(H,48,52)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310766
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CN(C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1cccnc1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C34H36N6O4S2/c41-33(43-23-31-19-36-25-46-31)38-29(16-26-8-3-1-4-9-26)21-40(20-28-12-7-13-35-18-28)22-30(17-27-10-5-2-6-11-27)39-34(42)44-24-32-37-14-15-45-32/h1-15,18-19,25,29-30H,16-17,20-24H2,(H,38,41)(H,39,42)/t29-,30-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310768
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CN(C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1cnc[nH]1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C32H35N7O4S2/c40-31(42-20-29-16-34-23-45-29)37-26(13-24-7-3-1-4-8-24)17-39(19-28-15-33-22-36-28)18-27(14-25-9-5-2-6-10-25)38-32(41)43-21-30-35-11-12-44-30/h1-12,15-16,22-23,26-27H,13-14,17-21H2,(H,33,36)(H,37,40)(H,38,41)/t26-,27-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310776
PNG
(Bis-N-[2-(thiazol-5-ylmethoxycarbonylamino)-3-cycl...)
Show SMILES CCN(CC(CC1CCCCC1)NC(=O)OCc1cncs1)CC(CC1CCCCC1)NC(=O)OCc1nccs1
Show InChI InChI=1S/C30H47N5O4S2/c1-2-35(18-25(15-23-9-5-3-6-10-23)33-29(36)38-20-27-17-31-22-41-27)19-26(16-24-11-7-4-8-12-24)34-30(37)39-21-28-32-13-14-40-28/h13-14,17,22-26H,2-12,15-16,18-21H2,1H3,(H,33,36)(H,34,37)
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n/an/a 66n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310759
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES CC(C)CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C32H39N5O4S2/c1-24(2)18-37(19-27(15-25-9-5-3-6-10-25)35-31(38)40-21-29-17-33-23-43-29)20-28(16-26-11-7-4-8-12-26)36-32(39)41-22-30-34-13-14-42-30/h3-14,17,23-24,27-28H,15-16,18-22H2,1-2H3,(H,35,38)(H,36,39)/t27-,28-/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310769
PNG
(CHEMBL1077941 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES O=C(N[C@H](CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1cnc2ccccc2c1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C38H38N6O4S2/c45-37(47-25-34-21-39-27-50-34)42-32(18-28-9-3-1-4-10-28)23-44(22-30-17-31-13-7-8-14-35(31)41-20-30)24-33(19-29-11-5-2-6-12-29)43-38(46)48-26-36-40-15-16-49-36/h1-17,20-21,27,32-33H,18-19,22-26H2,(H,42,45)(H,43,46)/t32-,33+/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310763
PNG
(CHEMBL1077935 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES O=C(N[C@H](CN(C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C35H37N5O4S2/c41-34(43-24-32-20-36-26-46-32)38-30(18-27-10-4-1-5-11-27)22-40(21-29-14-8-3-9-15-29)23-31(19-28-12-6-2-7-13-28)39-35(42)44-25-33-37-16-17-45-33/h1-17,20,26,30-31H,18-19,21-25H2,(H,38,41)(H,39,42)/t30-,31+/m0/s1
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n/an/a 87n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310775
PNG
(Bis-N-[2-(thiazol-5-ylmethoxycarbonylamino)-3-meth...)
Show SMILES CCN(CC(CC(=O)OC)NC(=O)OCc1cncs1)CC(CC(=O)OC)NC(=O)OCc1nccs1
Show InChI InChI=1S/C22H31N5O8S2/c1-4-27(10-15(7-19(28)32-2)25-21(30)34-12-17-9-23-14-37-17)11-16(8-20(29)33-3)26-22(31)35-13-18-24-5-6-36-18/h5-6,9,14-16H,4,7-8,10-13H2,1-3H3,(H,25,30)(H,26,31)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310758
PNG
(CHEMBL1077930 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CC(C)CN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C32H39N5O4S2/c1-24(2)18-37(19-27(15-25-9-5-3-6-10-25)35-31(38)40-21-29-17-33-23-43-29)20-28(16-26-11-7-4-8-12-26)36-32(39)41-22-30-34-13-14-42-30/h3-14,17,23-24,27-28H,15-16,18-22H2,1-2H3,(H,35,38)(H,36,39)/t27-,28+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310749
PNG
(CHEMBL1079896 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES O=C(N[C@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C28H31N5O4S2/c34-27(36-18-25-17-30-20-39-25)32-23(13-21-7-3-1-4-8-21)15-29-16-24(14-22-9-5-2-6-10-22)33-28(35)37-19-26-31-11-12-38-26/h1-12,17,20,23-24,29H,13-16,18-19H2,(H,32,34)(H,33,35)/t23-,24+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310778
PNG
(CHEMBL1078122 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(CC(Cc1ccc(O)cc1)NC(=O)OCc1cncs1)CC(Cc1ccc(O)cc1)NC(=O)OCc1nccs1
Show InChI InChI=1S/C30H35N5O6S2/c1-2-35(16-23(13-21-3-7-25(36)8-4-21)33-29(38)40-18-27-15-31-20-43-27)17-24(14-22-5-9-26(37)10-6-22)34-30(39)41-19-28-32-11-12-42-28/h3-12,15,20,23-24,36-37H,2,13-14,16-19H2,1H3,(H,33,38)(H,34,39)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310750
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@@H](CNC[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C28H31N5O4S2/c34-27(36-18-25-17-30-20-39-25)32-23(13-21-7-3-1-4-8-21)15-29-16-24(14-22-9-5-2-6-10-22)33-28(35)37-19-26-31-11-12-38-26/h1-12,17,20,23-24,29H,13-16,18-19H2,(H,32,34)(H,33,35)/t23-,24-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310753
PNG
(CHEMBL1079230 | N-[(S)-2-thiazol-5-ylmethoxycarbon...)
Show SMILES CC(C)(C)CN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C33H41N5O4S2/c1-33(2,3)23-38(19-27(16-25-10-6-4-7-11-25)36-31(39)41-21-29-18-34-24-44-29)20-28(17-26-12-8-5-9-13-26)37-32(40)42-22-30-35-14-15-43-30/h4-15,18,24,27-28H,16-17,19-23H2,1-3H3,(H,36,39)(H,37,40)/t27-,28+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310757
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES CC(C)CN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C32H39N5O4S2/c1-24(2)18-37(19-27(15-25-9-5-3-6-10-25)35-31(38)40-21-29-17-33-23-43-29)20-28(16-26-11-7-4-8-12-26)36-32(39)41-22-30-34-13-14-42-30/h3-14,17,23-24,27-28H,15-16,18-22H2,1-2H3,(H,35,38)(H,36,39)/t27-,28-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310755
PNG
(CHEMBL1081147 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C30H35N5O4S2/c1-2-35(18-25(15-23-9-5-3-6-10-23)33-29(36)38-20-27-17-31-22-41-27)19-26(16-24-11-7-4-8-12-24)34-30(37)39-21-28-32-13-14-40-28/h3-14,17,22,25-26H,2,15-16,18-21H2,1H3,(H,33,36)(H,34,37)/t25-,26+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310756
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES CCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C30H35N5O4S2/c1-2-35(18-25(15-23-9-5-3-6-10-23)33-29(36)38-20-27-17-31-22-41-27)19-26(16-24-11-7-4-8-12-24)34-30(37)39-21-28-32-13-14-40-28/h3-14,17,22,25-26H,2,15-16,18-21H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310752
PNG
(Bis-N-[2-(thiazol-5-ylmethoxycarbonylamino)-3-phen...)
Show SMILES CC(C)(C)CN(CC(Cc1ccccc1)NC(=O)OCc1cncs1)CC(Cc1ccccc1)NC(=O)OCc1nccs1
Show InChI InChI=1S/C33H41N5O4S2/c1-33(2,3)23-38(19-27(16-25-10-6-4-7-11-25)36-31(39)41-21-29-18-34-24-44-29)20-28(17-26-12-8-5-9-13-26)37-32(40)42-22-30-35-14-15-43-30/h4-15,18,24,27-28H,16-17,19-23H2,1-3H3,(H,36,39)(H,37,40)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310762
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CN(C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C35H37N5O4S2/c41-34(43-24-32-20-36-26-46-32)38-30(18-27-10-4-1-5-11-27)22-40(21-29-14-8-3-9-15-29)23-31(19-28-12-6-2-7-13-28)39-35(42)44-25-33-37-16-17-45-33/h1-17,20,26,30-31H,18-19,21-25H2,(H,38,41)(H,39,42)/t30-,31-/m0/s1
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n/an/a 135n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310777
PNG
(CHEMBL1078121 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(CC(COCc1ccccc1)NC(=O)OCc1cncs1)CC(COCc1ccccc1)NC(=O)OCc1nccs1
Show InChI InChI=1S/C32H39N5O6S2/c1-2-37(16-27(20-40-18-25-9-5-3-6-10-25)35-31(38)42-22-29-15-33-24-45-29)17-28(21-41-19-26-11-7-4-8-12-26)36-32(39)43-23-30-34-13-14-44-30/h3-15,24,27-28H,2,16-23H2,1H3,(H,35,38)(H,36,39)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310774
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-4-...)
Show SMILES CCN(C[C@H](CC(C)C)NC(=O)OCc1cncs1)C[C@H](CC(C)C)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C24H39N5O4S2/c1-6-29(12-19(9-17(2)3)27-23(30)32-14-21-11-25-16-35-21)13-20(10-18(4)5)28-24(31)33-15-22-26-7-8-34-22/h7-8,11,16-20H,6,9-10,12-15H2,1-5H3,(H,27,30)(H,28,31)/t19-,20-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310748
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES O=C(N[C@H](CNC[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)Cc1ccccc1)OCc1cncs1 |r|
Show InChI InChI=1S/C28H31N5O4S2/c34-27(36-18-25-17-30-20-39-25)32-23(13-21-7-3-1-4-8-21)15-29-16-24(14-22-9-5-2-6-10-22)33-28(35)37-19-26-31-11-12-38-26/h1-12,17,20,23-24,29H,13-16,18-19H2,(H,32,34)(H,33,35)/t23-,24-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310754
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)-3-...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C30H35N5O4S2/c1-2-35(18-25(15-23-9-5-3-6-10-23)33-29(36)38-20-27-17-31-22-41-27)19-26(16-24-11-7-4-8-12-24)34-30(37)39-21-28-32-13-14-40-28/h3-14,17,22,25-26H,2,15-16,18-21H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310780
PNG
(Bis-N-[(S)-2-(oxazol-5-ylmethoxycarbonylamino)-3-p...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnco1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncco1 |r|
Show InChI InChI=1S/C30H35N5O6/c1-2-35(18-25(15-23-9-5-3-6-10-23)33-29(36)39-20-27-17-31-22-41-27)19-26(16-24-11-7-4-8-12-24)34-30(37)40-21-28-32-13-14-38-28/h3-14,17,22,25-26H,2,15-16,18-21H2,1H3,(H,33,36)(H,34,37)/t25-,26-/m0/s1
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n/an/a 274n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310779
PNG
(CHEMBL1078123 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1cncs1)CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1nccs1
Show InChI InChI=1S/C44H47N5O6S2/c1-2-49(26-37(47-43(50)54-30-41-25-45-32-57-41)23-33-13-17-39(18-14-33)52-28-35-9-5-3-6-10-35)27-38(48-44(51)55-31-42-46-21-22-56-42)24-34-15-19-40(20-16-34)53-29-36-11-7-4-8-12-36/h3-22,25,32,37-38H,2,23-24,26-31H2,1H3,(H,47,50)(H,48,51)
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310784
PNG
(Bis-N-[(S)-2-(pyrazol-4-ylmethoxycarbonylamino)-3-...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1)C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1 |r|
Show InChI InChI=1S/C30H37N7O4/c1-2-37(19-27(13-23-9-5-3-6-10-23)35-29(38)40-21-25-15-31-32-16-25)20-28(14-24-11-7-4-8-12-24)36-30(39)41-22-26-17-33-34-18-26/h3-12,15-18,27-28H,2,13-14,19-22H2,1H3,(H,31,32)(H,33,34)(H,35,38)(H,36,39)/t27-,28-/m0/s1
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n/an/a>300n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310781
PNG
(Bis-N-[(S)-2-(imidazol-4-ylmethoxycarbonylamino)-3...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1ncc[nH]1 |r|
Show InChI InChI=1S/C30H37N7O4/c1-2-37(18-25(15-23-9-5-3-6-10-23)35-29(38)40-20-27-17-31-22-34-27)19-26(16-24-11-7-4-8-12-24)36-30(39)41-21-28-32-13-14-33-28/h3-14,17,22,25-26H,2,15-16,18-21H2,1H3,(H,31,34)(H,32,33)(H,35,38)(H,36,39)/t25-,26-/m0/s1
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n/an/a 348n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310782
PNG
(Bis-N-[(S)-2-(thien-2-ylmethoxycarbonylamino)-3-ph...)
Show SMILES CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1 |r|
Show InChI InChI=1S/C32H37N3O4S2/c1-2-35(21-27(19-25-11-5-3-6-12-25)33-31(36)38-23-29-15-9-17-40-29)22-28(20-26-13-7-4-8-14-26)34-32(37)39-24-30-16-10-18-41-30/h3-18,27-28H,2,19-24H2,1H3,(H,33,36)(H,34,37)/t27-,28-/m0/s1
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n/an/a 741n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310773
PNG
(Bis-N-[(R)-2-(thiazol-5-ylmethoxycarbonylamino)pro...)
Show SMILES CCN(C[C@@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C18H27N5O4S2/c1-4-23(8-13(2)21-17(24)26-10-15-7-19-12-29-15)9-14(3)22-18(25)27-11-16-20-5-6-28-16/h5-7,12-14H,4,8-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,14-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310772
PNG
(CHEMBL1080417 | N-[(S)-2-(thiazol-5-ylmethoxycarbo...)
Show SMILES CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C18H27N5O4S2/c1-4-23(8-13(2)21-17(24)26-10-15-7-19-12-29-15)9-14(3)22-18(25)27-11-16-20-5-6-28-16/h5-7,12-14H,4,8-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,14+/m0/s1
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n/an/a 1.79E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50310771
PNG
(Bis-N-[(S)-2-(thiazol-5-ylmethoxycarbonylamino)pro...)
Show SMILES CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@H](C)NC(=O)OCc1nccs1 |r|
Show InChI InChI=1S/C18H27N5O4S2/c1-4-23(8-13(2)21-17(24)26-10-15-7-19-12-29-15)9-14(3)22-18(25)27-11-16-20-5-6-28-16/h5-7,12-14H,4,8-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,14-/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4-mediated oxidation of 7-benzyloxyquinoline


Bioorg Med Chem Lett 19: 5444-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.118
BindingDB Entry DOI: 10.7270/Q21R6QN0
More data for this
Ligand-Target Pair
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