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Compile Data Set for Download or QSAR

Found 2632 hits with Last Name = 'brown' and Initial = 'k'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50080514
PNG
(3-[(R)-3-(7-Methoxy-naphthalene-2-sulfonylamino)-2...)
Show SMILES COc1ccc2ccc(cc2c1)S(=O)(=O)N[C@@H]1CCN(Cc2cccc(c2)C(N)=N)C1=O
Show InChI InChI=1S/C23H24N4O4S/c1-31-19-7-5-16-6-8-20(13-18(16)12-19)32(29,30)26-21-9-10-27(23(21)28)14-15-3-2-4-17(11-15)22(24)25/h2-8,11-13,21,26H,9-10,14H2,1H3,(H3,24,25)/t21-/m1/s1
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0.0470n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Coagulation factor Xa


J Med Chem 42: 3557-71 (1999)


Article DOI: 10.1021/jm990040h
BindingDB Entry DOI: 10.7270/Q2M04640
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50321606
PNG
((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:8.20,58.71,93.99,78.84,wD:73.79,48.59,22.31,33.48,4.4,101.107,(24.59,-5.48,;25.93,-4.72,;25.93,-3.18,;24.59,-2.4,;24.59,-.86,;23.26,-.1,;21.93,-.87,;21.93,-2.41,;20.59,-.11,;20.59,1.44,;22,2.07,;23.25,1.19,;24.48,2.12,;23.98,3.58,;24.73,4.92,;23.94,6.24,;22.4,6.22,;21.65,4.87,;22.44,3.55,;19.25,-.87,;17.91,-.12,;17.91,1.43,;16.57,-.89,;16.57,-2.43,;17.91,-3.2,;17.91,-4.73,;19.24,-5.51,;19.24,-7.05,;17.93,-7.8,;20.61,-7.81,;15.25,-.1,;13.92,-.87,;13.92,-2.41,;12.59,-.1,;12.6,1.44,;13.92,2.21,;15.26,1.44,;16.59,2.21,;16.6,3.75,;17.93,4.53,;17.92,6.07,;16.58,6.84,;15.25,6.06,;15.26,4.52,;13.92,3.75,;11.26,-.86,;9.92,-.1,;9.92,1.45,;8.58,-.87,;8.58,-2.41,;9.92,-3.18,;11.32,-2.55,;12.36,-3.69,;11.59,-5.03,;10.08,-4.71,;7.25,-.09,;5.91,-.85,;5.91,-2.39,;4.58,-.08,;4.58,1.46,;5.91,2.23,;7.25,1.47,;8.58,2.24,;8.58,3.78,;7.24,4.55,;5.91,3.78,;3.25,-.85,;1.92,-.07,;1.92,1.47,;.58,-.85,;-.75,-.07,;-2.08,-.85,;-2.08,-2.38,;-3.41,-.07,;-3.41,1.47,;-4.75,-.84,;-6.09,-.08,;-6.09,1.47,;-7.42,-.86,;-7.4,-2.4,;-8.75,-.1,;-10.08,-.88,;-10.06,-2.42,;-8.72,-3.17,;-11.4,-3.2,;-12.73,-2.44,;-14.07,-3.22,;-12.76,-.9,;-11.41,-.13,;-11.43,1.41,;25.93,-.09,;25.93,1.45,;27.26,-.87,;28.59,-.09,;28.59,1.45,;29.93,2.21,;31.25,1.45,;29.93,3.76,;29.93,-.87,;29.93,-2.4,;31.26,-.1,;32.6,-.87,;32.6,-2.4,;33.93,-3.17,;35.28,-2.4,;36.61,-3.17,;36.61,-4.71,;35.27,-5.48,;33.94,-4.71,;33.93,-.1,;35.27,-.86,;33.93,1.45,)|
Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50321606
PNG
((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:8.20,58.71,93.99,78.84,wD:73.79,48.59,22.31,33.48,4.4,101.107,(24.59,-5.48,;25.93,-4.72,;25.93,-3.18,;24.59,-2.4,;24.59,-.86,;23.26,-.1,;21.93,-.87,;21.93,-2.41,;20.59,-.11,;20.59,1.44,;22,2.07,;23.25,1.19,;24.48,2.12,;23.98,3.58,;24.73,4.92,;23.94,6.24,;22.4,6.22,;21.65,4.87,;22.44,3.55,;19.25,-.87,;17.91,-.12,;17.91,1.43,;16.57,-.89,;16.57,-2.43,;17.91,-3.2,;17.91,-4.73,;19.24,-5.51,;19.24,-7.05,;17.93,-7.8,;20.61,-7.81,;15.25,-.1,;13.92,-.87,;13.92,-2.41,;12.59,-.1,;12.6,1.44,;13.92,2.21,;15.26,1.44,;16.59,2.21,;16.6,3.75,;17.93,4.53,;17.92,6.07,;16.58,6.84,;15.25,6.06,;15.26,4.52,;13.92,3.75,;11.26,-.86,;9.92,-.1,;9.92,1.45,;8.58,-.87,;8.58,-2.41,;9.92,-3.18,;11.32,-2.55,;12.36,-3.69,;11.59,-5.03,;10.08,-4.71,;7.25,-.09,;5.91,-.85,;5.91,-2.39,;4.58,-.08,;4.58,1.46,;5.91,2.23,;7.25,1.47,;8.58,2.24,;8.58,3.78,;7.24,4.55,;5.91,3.78,;3.25,-.85,;1.92,-.07,;1.92,1.47,;.58,-.85,;-.75,-.07,;-2.08,-.85,;-2.08,-2.38,;-3.41,-.07,;-3.41,1.47,;-4.75,-.84,;-6.09,-.08,;-6.09,1.47,;-7.42,-.86,;-7.4,-2.4,;-8.75,-.1,;-10.08,-.88,;-10.06,-2.42,;-8.72,-3.17,;-11.4,-3.2,;-12.73,-2.44,;-14.07,-3.22,;-12.76,-.9,;-11.41,-.13,;-11.43,1.41,;25.93,-.09,;25.93,1.45,;27.26,-.87,;28.59,-.09,;28.59,1.45,;29.93,2.21,;31.25,1.45,;29.93,3.76,;29.93,-.87,;29.93,-2.4,;31.26,-.1,;32.6,-.87,;32.6,-2.4,;33.93,-3.17,;35.28,-2.4,;36.61,-3.17,;36.61,-4.71,;35.27,-5.48,;33.94,-4.71,;33.93,-.1,;35.27,-.86,;33.93,1.45,)|
Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Purdue Pharma LP

Curated by ChEMBL


Assay Description
Inhibition of [3H]nociceptin binding to human Opioid receptor like 1


Bioorg Med Chem Lett 14: 5045-50 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.001
BindingDB Entry DOI: 10.7270/Q2TM7BV8
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114534
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CC(C)C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C30H36N4O3/c1-19(2)14-27(26(30(36)37-3)17-20-6-4-9-25(15-20)28(32)33)34-29(35)23-12-10-22(11-13-23)24-8-5-7-21(16-24)18-31/h4-13,15-16,19,26-27H,14,17-18,31H2,1-3H3,(H3,32,33)(H,34,35)/t26-,27-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114539
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+]([O-])cc1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085393
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(3'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)14-17-5-3-7-21(13-17)24(28)29)31-26(33)19-11-9-18(10-12-19)20-6-4-8-22(15-20)25(30)32/h3-13,15-16,23H,14H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer

Curated by ChEMBL


Assay Description
In vitro inhibition of coagulation factor Xa.


Bioorg Med Chem Lett 10: 217-21 (2000)


BindingDB Entry DOI: 10.7270/Q2M32TZG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114544
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085393
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(3'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)14-17-5-3-7-21(13-17)24(28)29)31-26(33)19-11-9-18(10-12-19)20-6-4-8-22(15-20)25(30)32/h3-13,15-16,23H,14H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114543
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1[O-]
Show InChI InChI=1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50321607
PNG
((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C78H94N18O14/c1-3-4-23-58(71(104)96-65(40-67(99)100)77(110)92-60(68(80)101)35-46-16-7-5-8-17-46)90-75(108)63(38-52-41-85-57-24-14-13-22-55(52)57)94-72(105)59(25-15-32-84-78(81)82)91-74(107)62(37-49-26-29-50-20-11-12-21-51(50)33-49)93-76(109)64(39-53-42-83-44-87-53)95-73(106)61(36-47-18-9-6-10-19-47)89-66(98)43-86-69(102)45(2)88-70(103)56(79)34-48-27-30-54(97)31-28-48/h5-14,16-22,24,26-31,33,41-42,44-45,56,58-65,85,97H,3-4,15,23,25,32,34-40,43,79H2,1-2H3,(H2,80,101)(H,83,87)(H,86,102)(H,88,103)(H,89,98)(H,90,108)(H,91,107)(H,92,110)(H,93,109)(H,94,105)(H,95,106)(H,96,104)(H,99,100)(H4,81,82,84)/t45-,56+,58+,59+,60+,61+,62-,63+,64+,65+/m1/s1
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0.690n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114536
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES CC[C@@H](NC(=O)c1ccc(cc1)-c1cccc(CN)c1)[C@@H](Cc1cccc(c1)C(N)=N)C(=O)OC
Show InChI InChI=1S/C28H32N4O3/c1-3-25(24(28(34)35-2)16-18-6-4-9-23(14-18)26(30)31)32-27(33)21-12-10-20(11-13-21)22-8-5-7-19(15-22)17-29/h4-15,24-25H,3,16-17,29H2,1-2H3,(H3,30,31)(H,32,33)/t24-,25-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14059
PNG
(4-hydroxy-3-[[(3S)-2-oxo-3-(9-thia-5-azabicyclo[4....)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 |r|
Show InChI InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity against serine protease factor Xa (fXa)


Bioorg Med Chem Lett 9: 2753-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W66K02
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085402
PNG
(4-{4-[3-(5-Carbamimidoyl-2-hydroxy-phenyl)-allylca...)
Show SMILES NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)-c2ccnc(c2)C(N)=O)c1
Show InChI InChI=1S/C23H21N5O3/c24-21(25)18-7-8-20(29)17(12-18)2-1-10-28-23(31)15-5-3-14(4-6-15)16-9-11-27-19(13-16)22(26)30/h1-9,11-13,29H,10H2,(H3,24,25)(H2,26,30)(H,28,31)/b2-1+
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0.75n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer

Curated by ChEMBL


Assay Description
In vitro inhibition of coagulation factor Xa.


Bioorg Med Chem Lett 10: 217-21 (2000)


BindingDB Entry DOI: 10.7270/Q2M32TZG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114540
PNG
(3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+](C)c1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)15-18-6-4-7-21(14-18)24(27)28)29-25(31)20-11-9-19(10-12-20)22-8-5-13-30(2)16-22/h4-14,16-17,23H,15H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50123781
PNG
(4-(4-Amino-quinazolin-7-ylmethyl)-1-(6-chloro-benz...)
Show SMILES Nc1ncnc2cc(CN3CCN(C(=O)C3)S(=O)(=O)c3cc4ccc(Cl)cc4s3)ccc12
Show InChI InChI=1S/C21H18ClN5O3S2/c22-15-3-2-14-8-20(31-18(14)9-15)32(29,30)27-6-5-26(11-19(27)28)10-13-1-4-16-17(7-13)24-12-25-21(16)23/h1-4,7-9,12H,5-6,10-11H2,(H2,23,24,25)
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0.800n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity (in vitro) of the compound towards human Coagulation factor X was determined at 10 mg/kg peroral dose


J Med Chem 46: 681-4 (2003)


Article DOI: 10.1021/jm020384z
BindingDB Entry DOI: 10.7270/Q2KW5FDH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114537
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C25H26N4O3/c1-16(21(25(31)32-2)15-17-6-5-7-20(14-17)23(26)27)29-24(30)19-11-9-18(10-12-19)22-8-3-4-13-28-22/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,21-/m1/s1
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0.890n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r|
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50114531
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(3'-dimethyl...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C29H34N4O3/c1-19(26(29(35)36-4)17-20-7-5-10-25(15-20)27(30)31)32-28(34)23-13-11-22(12-14-23)24-9-6-8-21(16-24)18-33(2)3/h5-16,19,26H,17-18H2,1-4H3,(H3,30,31)(H,32,34)/t19-,26-/m1/s1
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1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50111966
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-benz...)
Show SMILES Nc1ncnc2cc(CN3CCN(CC3=O)S(=O)(=O)c3cc4ccc(Cl)cc4s3)ccc12
Show InChI InChI=1S/C21H18ClN5O3S2/c22-15-3-2-14-8-20(31-18(14)9-15)32(29,30)27-6-5-26(19(28)11-27)10-13-1-4-16-17(7-13)24-12-25-21(16)23/h1-4,7-9,12H,5-6,10-11H2,(H2,23,24,25)
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1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12596
PNG
(4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1...)
Show SMILES Clc1ccc(C=CS(=O)(=O)N2CCN(Cc3cc4cnccc4[nH]3)C(=O)C2)s1 |w:5.4|
Show InChI InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2
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1.10n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity (in vitro) of the compound towards human Coagulation factor X was determined at 5 mg/kg peroral dose


J Med Chem 46: 681-4 (2003)


Article DOI: 10.1021/jm020384z
BindingDB Entry DOI: 10.7270/Q2KW5FDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085044
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...


J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50114548
PNG
(2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1C
Show InChI InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312651
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#6]-c1cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c(=O)n1-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
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1.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...


J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Tested for its ability to bind to Peroxisome proliferator activated receptor gamma using [3H]-BRL 49653 as radioligand in scintillation proximity ass...


J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50418564
PNG
(CHEMBL423026)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...


J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50081505
PNG
(3-[(S)-3-(5-Chloro-thieno[3,2-b]pyridine-2-sulfony...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1
Show InChI InChI=1S/C19H18ClN5O4S2/c20-16-4-3-15-13(23-16)8-17(30-15)31(28,29)24-12-5-6-25(19(12)27)9-11-7-10(18(21)22)1-2-14(11)26/h1-4,7-8,12,24,26H,5-6,9H2,(H3,21,22)/t12-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity against serine protease factor Xa (fXa)


Bioorg Med Chem Lett 9: 2753-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W66K02
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50321604
PNG
((3S,6S,9S,12S,15R,18S,21S,24R,27S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:58.71,74.80,8.20,87.93,69.75,wD:48.59,22.31,4.4,33.48,95.101,(27.14,-11.6,;25.81,-10.83,;25.81,-9.29,;24.47,-8.52,;24.47,-6.97,;23.14,-6.2,;21.8,-6.97,;21.8,-8.5,;20.47,-6.2,;20.47,-4.66,;21.89,-4.07,;23.12,-5,;24.38,-4.1,;23.93,-2.63,;24.71,-1.31,;23.96,.04,;22.43,.05,;21.64,-1.26,;22.38,-2.61,;19.13,-6.97,;17.8,-6.2,;17.8,-4.66,;16.46,-6.97,;16.46,-8.51,;17.8,-9.28,;17.8,-10.82,;19.14,-11.58,;19.13,-13.12,;17.8,-13.89,;20.46,-13.9,;15.12,-6.21,;13.78,-6.97,;13.78,-8.51,;12.45,-6.2,;12.42,-4.66,;13.74,-3.87,;15.09,-4.61,;16.4,-3.81,;16.37,-2.28,;17.69,-1.49,;17.67,.05,;16.32,.8,;15,.01,;15.03,-1.52,;13.71,-2.32,;11.12,-6.97,;9.78,-6.21,;9.78,-4.66,;8.44,-6.98,;8.44,-8.51,;9.78,-9.29,;11.18,-8.65,;12.21,-9.8,;11.45,-11.14,;9.94,-10.82,;7.1,-6.21,;5.76,-6.97,;5.76,-8.5,;4.43,-6.2,;4.43,-4.66,;5.76,-3.89,;7.1,-4.65,;8.42,-3.88,;8.42,-2.34,;7.09,-1.57,;5.75,-2.34,;3.1,-6.99,;1.76,-6.22,;1.76,-4.68,;.42,-6.99,;.42,-8.53,;-.9,-6.21,;-2.25,-6.97,;-2.25,-8.51,;-3.58,-6.2,;-4.91,-6.98,;-3.58,-4.66,;-2.25,-3.89,;-.92,-4.66,;.41,-3.89,;.4,-2.35,;1.77,-1.59,;-.92,-1.58,;-2.25,-2.35,;25.81,-6.21,;25.81,-4.67,;27.15,-6.98,;28.48,-6.21,;28.48,-4.66,;29.82,-3.89,;31.15,-4.66,;29.82,-2.35,;29.82,-6.97,;29.82,-8.51,;31.15,-6.2,;32.49,-6.97,;32.49,-8.5,;33.83,-9.28,;35.16,-8.5,;36.5,-9.28,;36.5,-10.82,;35.16,-11.58,;33.83,-10.81,;33.83,-6.2,;35.15,-6.96,;33.83,-4.65,)|
Show InChI InChI=1S/C76H91N17O13/c1-3-4-23-57(69(100)93-64(40-65(95)96)75(106)88-59(66(78)97)35-45-16-7-5-8-17-45)86-73(104)62(38-51-41-83-56-24-14-13-22-54(51)56)91-70(101)58(25-15-32-82-76(79)80)87-71(102)61(37-48-26-29-49-20-11-12-21-50(49)33-48)90-74(105)63(39-52-42-81-43-84-52)92-72(103)60(36-46-18-9-6-10-19-46)89-67(98)44(2)85-68(99)55(77)34-47-27-30-53(94)31-28-47/h5-14,16-22,24,26-31,33,41-44,55,57-64,83,94H,3-4,15,23,25,32,34-40,77H2,1-2H3,(H2,78,97)(H,81,84)(H,85,99)(H,86,104)(H,87,102)(H,88,106)(H,89,98)(H,90,105)(H,91,101)(H,92,103)(H,93,100)(H,95,96)(H4,79,80,82)/t44-,55+,57+,58+,59+,60+,61-,62+,63+,64+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50321604
PNG
((3S,6S,9S,12S,15R,18S,21S,24R,27S)-18-((1H-imidazo...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:58.71,74.80,8.20,87.93,69.75,wD:48.59,22.31,4.4,33.48,95.101,(27.14,-11.6,;25.81,-10.83,;25.81,-9.29,;24.47,-8.52,;24.47,-6.97,;23.14,-6.2,;21.8,-6.97,;21.8,-8.5,;20.47,-6.2,;20.47,-4.66,;21.89,-4.07,;23.12,-5,;24.38,-4.1,;23.93,-2.63,;24.71,-1.31,;23.96,.04,;22.43,.05,;21.64,-1.26,;22.38,-2.61,;19.13,-6.97,;17.8,-6.2,;17.8,-4.66,;16.46,-6.97,;16.46,-8.51,;17.8,-9.28,;17.8,-10.82,;19.14,-11.58,;19.13,-13.12,;17.8,-13.89,;20.46,-13.9,;15.12,-6.21,;13.78,-6.97,;13.78,-8.51,;12.45,-6.2,;12.42,-4.66,;13.74,-3.87,;15.09,-4.61,;16.4,-3.81,;16.37,-2.28,;17.69,-1.49,;17.67,.05,;16.32,.8,;15,.01,;15.03,-1.52,;13.71,-2.32,;11.12,-6.97,;9.78,-6.21,;9.78,-4.66,;8.44,-6.98,;8.44,-8.51,;9.78,-9.29,;11.18,-8.65,;12.21,-9.8,;11.45,-11.14,;9.94,-10.82,;7.1,-6.21,;5.76,-6.97,;5.76,-8.5,;4.43,-6.2,;4.43,-4.66,;5.76,-3.89,;7.1,-4.65,;8.42,-3.88,;8.42,-2.34,;7.09,-1.57,;5.75,-2.34,;3.1,-6.99,;1.76,-6.22,;1.76,-4.68,;.42,-6.99,;.42,-8.53,;-.9,-6.21,;-2.25,-6.97,;-2.25,-8.51,;-3.58,-6.2,;-4.91,-6.98,;-3.58,-4.66,;-2.25,-3.89,;-.92,-4.66,;.41,-3.89,;.4,-2.35,;1.77,-1.59,;-.92,-1.58,;-2.25,-2.35,;25.81,-6.21,;25.81,-4.67,;27.15,-6.98,;28.48,-6.21,;28.48,-4.66,;29.82,-3.89,;31.15,-4.66,;29.82,-2.35,;29.82,-6.97,;29.82,-8.51,;31.15,-6.2,;32.49,-6.97,;32.49,-8.5,;33.83,-9.28,;35.16,-8.5,;36.5,-9.28,;36.5,-10.82,;35.16,-11.58,;33.83,-10.81,;33.83,-6.2,;35.15,-6.96,;33.83,-4.65,)|
Show InChI InChI=1S/C76H91N17O13/c1-3-4-23-57(69(100)93-64(40-65(95)96)75(106)88-59(66(78)97)35-45-16-7-5-8-17-45)86-73(104)62(38-51-41-83-56-24-14-13-22-54(51)56)91-70(101)58(25-15-32-82-76(79)80)87-71(102)61(37-48-26-29-49-20-11-12-21-50(49)33-48)90-74(105)63(39-52-42-81-43-84-52)92-72(103)60(36-46-18-9-6-10-19-46)89-67(98)44(2)85-68(99)55(77)34-47-27-30-53(94)31-28-47/h5-14,16-22,24,26-31,33,41-44,55,57-64,83,94H,3-4,15,23,25,32,34-40,77H2,1-2H3,(H2,78,97)(H,81,84)(H,85,99)(H,86,104)(H,87,102)(H,88,106)(H,89,98)(H,90,105)(H,91,101)(H,92,103)(H,93,100)(H,95,96)(H4,79,80,82)/t44-,55+,57+,58+,59+,60+,61-,62+,63+,64+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312653
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(Cl)cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O
Show InChI InChI=1S/C17H20ClF2N7O3/c18-12-8-24-14(25-10-17(19,20)11-4-2-1-3-5-11)15(29)27(12)9-13(28)23-6-7-30-26-16(21)22/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,25)(H4,21,22,26)
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1.70n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13304
PNG
(4-hydroxy-3-[((3S)-2-oxo-3-{[(5-pyridin-3-ylthien-...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(s3)-c3cccnc3)C2=O)c1 |r|
Show InChI InChI=1S/C21H21N5O4S2/c22-20(23)13-3-4-17(27)15(10-13)12-26-9-7-16(21(26)28)25-32(29,30)19-6-5-18(31-19)14-2-1-8-24-11-14/h1-6,8,10-11,16,25,27H,7,9,12H2,(H3,22,23)/t16-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


J Med Chem 42: 3572-87 (1999)


Article DOI: 10.1021/jm990041+
BindingDB Entry DOI: 10.7270/Q2KW5D9R
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50081499
PNG
(4-Hydroxy-3-[(S)-2-oxo-3-(thieno[2,3-c]pyridine-2-...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1
Show InChI InChI=1S/C19H19N5O4S2/c20-18(21)12-1-2-15(25)13(7-12)10-24-6-4-14(19(24)26)23-30(27,28)17-8-11-3-5-22-9-16(11)29-17/h1-3,5,7-9,14,23,25H,4,6,10H2,(H3,20,21)/t14-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity against serine protease Coagulation factor X


Bioorg Med Chem Lett 9: 2753-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W66K02
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114528
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(4'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)15-17-4-3-5-22(14-17)24(28)29)31-26(33)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(30)32/h3-14,16,23H,15H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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2n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa


Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50085405
PNG
(2'-Sulfamoyl-biphenyl-4-carboxylic acid [3-(5-carb...)
Show SMILES NC(=N)c1ccc(O)c(\C=C\CNC(=O)c2ccc(cc2)-c2ccccc2S(N)(=O)=O)c1
Show InChI InChI=1S/C23H22N4O4S/c24-22(25)18-11-12-20(28)17(14-18)4-3-13-27-23(29)16-9-7-15(8-10-16)19-5-1-2-6-21(19)32(26,30)31/h1-12,14,28H,13H2,(H3,24,25)(H,27,29)(H2,26,30,31)/b4-3+
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2n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer

Curated by ChEMBL


Assay Description
In vitro inhibition of coagulation factor Xa.


Bioorg Med Chem Lett 10: 217-21 (2000)


BindingDB Entry DOI: 10.7270/Q2M32TZG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114547
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+]([O-])c1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)14-17-5-3-6-20(13-17)23(26)27)28-24(30)19-10-8-18(9-11-19)21-7-4-12-29(32)15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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2n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50081512
PNG
(3-[(S)-3-(4-Chloro-thieno[3,2-c]pyridine-2-sulfony...)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
Show InChI InChI=1S/C19H18ClN5O4S2/c20-17-12-8-16(30-15(12)3-5-23-17)31(28,29)24-13-4-6-25(19(13)27)9-11-7-10(18(21)22)1-2-14(11)26/h1-3,5,7-8,13,24,26H,4,6,9H2,(H3,21,22)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rhône-Poulenc Rorer

Curated by ChEMBL


Assay Description
Binding affinity against serine protease factor Xa (fXa)


Bioorg Med Chem Lett 9: 2753-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W66K02
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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2.20 -49.4n/an/an/an/an/a8.025



Vertex



Assay Description
Assays were performed for the Itk enzyme containing residues 357-620, and an Itk enzyme containing the catalytic kinase domain and the TH and SH2 dom...


J Biol Chem 279: 18727-32 (2004)


Article DOI: 10.1074/jbc.M400031200
BindingDB Entry DOI: 10.7270/Q2ZK5F0F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50312652
PNG
(1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethy...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-n1c(cnc(-[#7]-[#6]C(F)(F)c2ccccc2)c1=O)C#N
Show InChI InChI=1S/C18H20F2N8O3/c19-18(20,12-4-2-1-3-5-12)11-26-15-16(30)28(13(8-21)9-25-15)10-14(29)24-6-7-31-27-17(22)23/h1-5,9H,6-7,10-11H2,(H,24,29)(H,25,26)(H4,22,23,27)
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2.30n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human alpha-thrombin


J Med Chem 53: 1843-56 (2010)


Article DOI: 10.1021/jm901802n
BindingDB Entry DOI: 10.7270/Q22807Q9
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50114542
PNG
(4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+](C)cc1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)16-18-5-4-6-22(15-18)24(27)28)29-25(31)21-9-7-19(8-10-21)20-11-13-30(2)14-12-20/h4-15,17,23H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21123
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C23H29N5O5/c1-14(27-23(33)18(24)11-16-7-9-17(29)10-8-16)22(32)26-13-20(30)28-19(21(25)31)12-15-5-3-2-4-6-15/h2-10,14,18-19,29H,11-13,24H2,1H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,30)/t14-,18+,19+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells


Bioorg Med Chem Lett 20: 4080-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.078
BindingDB Entry DOI: 10.7270/Q2D79CCN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111958
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-b...)
Show SMILES Nc1ncnc2cc(CN3CCN(CC3=O)S(=O)(=O)c3nc4ccc(Cl)cc4[nH]3)ccc12
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-2-4-15-17(8-13)26-20(25-15)32(30,31)28-6-5-27(18(29)10-28)9-12-1-3-14-16(7-12)23-11-24-19(14)22/h1-4,7-8,11H,5-6,9-10H2,(H,25,26)(H2,22,23,24)
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3n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
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