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Compile Data Set for Download or QSAR

Found 221 hits with Last Name = 'knerr' and Initial = 'l'   
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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447515
PNG
(CHEMBL3115901)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
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40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447528
PNG
(CHEMBL3115904)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C25H40N8O4/c26-22(27)18-10-8-17(9-11-18)14-32-23(36)19(7-4-12-30-25(28)29)33-24(37)20(31-15-21(34)35)13-16-5-2-1-3-6-16/h8-11,16,19-20,31H,1-7,12-15H2,(H3,26,27)(H,32,36)(H,33,37)(H,34,35)(H4,28,29,30)/t19-,20+/m0/s1
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100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447516
PNG
(CHEMBL3115900)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H37N5O5/c29-26(30)21-10-6-20(7-11-21)16-32-27(37)24(15-19-8-12-22(34)13-9-19)33-28(38)23(31-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,31,34H,1-5,14-17H2,(H3,29,30)(H,32,37)(H,33,38)(H,35,36)/t23-,24+/m1/s1
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100n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447523
PNG
(CHEMBL3115897)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H37N5O4/c29-26(30)22-13-11-21(12-14-22)17-32-27(36)24(16-20-9-5-2-6-10-20)33-28(37)23(31-18-25(34)35)15-19-7-3-1-4-8-19/h2,5-6,9-14,19,23-24,31H,1,3-4,7-8,15-18H2,(H3,29,30)(H,32,36)(H,33,37)(H,34,35)/t23-,24+/m1/s1
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200n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447515
PNG
(CHEMBL3115901)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447521
PNG
(CHEMBL3115899)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C32H39N5O4/c33-30(34)25-14-10-22(11-15-25)19-36-31(40)28(18-23-12-13-24-8-4-5-9-26(24)16-23)37-32(41)27(35-20-29(38)39)17-21-6-2-1-3-7-21/h4-5,8-16,21,27-28,35H,1-3,6-7,17-20H2,(H3,33,34)(H,36,40)(H,37,41)(H,38,39)/t27-,28+/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447514
PNG
(CHEMBL3115903)
Show SMILES NCc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C(=O)NCc2ccc(cc2)C(N)=N)cc1 |r|
Show InChI InChI=1S/C29H40N6O4/c30-16-21-8-6-20(7-9-21)15-25(28(38)34-17-22-10-12-23(13-11-22)27(31)32)35-29(39)24(33-18-26(36)37)14-19-4-2-1-3-5-19/h6-13,19,24-25,33H,1-5,14-18,30H2,(H3,31,32)(H,34,38)(H,35,39)(H,36,37)/t24-,25?/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447522
PNG
(CHEMBL3115898)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C32H39N5O4/c33-30(34)24-15-13-22(14-16-24)19-36-31(40)28(18-25-11-6-10-23-9-4-5-12-26(23)25)37-32(41)27(35-20-29(38)39)17-21-7-2-1-3-8-21/h4-6,9-16,21,27-28,35H,1-3,7-8,17-20H2,(H3,33,34)(H,36,40)(H,37,41)(H,38,39)/t27-,28+/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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300n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447525
PNG
(CHEMBL3115893)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C27H42N6O4/c28-25(29)21-8-6-20(7-9-21)16-32-26(36)23(15-19-10-12-30-13-11-19)33-27(37)22(31-17-24(34)35)14-18-4-2-1-3-5-18/h6-9,18-19,22-23,30-31H,1-5,10-17H2,(H3,28,29)(H,32,36)(H,33,37)(H,34,35)/t22-,23?/m1/s1
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400n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447527
PNG
(CHEMBL3115905)
Show SMILES [#7]-[#6@H](-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C22H36N8O2/c23-18(15-5-2-1-3-6-15)21(32)30-17(7-4-12-28-22(26)27)20(31)29-13-14-8-10-16(11-9-14)19(24)25/h8-11,15,17-18H,1-7,12-13,23H2,(H3,24,25)(H,29,31)(H,30,32)(H4,26,27,28)/t17-,18+/m0/s1
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500n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50193243
PNG
(({(R)-[2-(4-carbamimidoyl-benzylcarbamoyl)-indan-2...)
Show SMILES NC(=N)c1ccc(CNC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C28H35N5O4/c29-25(30)20-12-10-18(11-13-20)16-32-27(37)28(14-21-8-4-5-9-22(21)15-28)33-26(36)24(31-17-23(34)35)19-6-2-1-3-7-19/h4-5,8-13,19,24,31H,1-3,6-7,14-17H2,(H3,29,30)(H,32,37)(H,33,36)(H,34,35)/t24-/m1/s1
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500n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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800n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447516
PNG
(CHEMBL3115900)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H37N5O5/c29-26(30)21-10-6-20(7-11-21)16-32-27(37)24(15-19-8-12-22(34)13-9-19)33-28(38)23(31-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,31,34H,1-5,14-17H2,(H3,29,30)(H,32,37)(H,33,38)(H,35,36)/t23-,24+/m1/s1
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800n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447524
PNG
(CHEMBL3115896)
Show SMILES N[C@H](CC1CCCCC1)C(=O)NC(CCC1CCNCC1)C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H42N6O2/c27-22(16-19-4-2-1-3-5-19)25(33)32-23(11-8-18-12-14-30-15-13-18)26(34)31-17-20-6-9-21(10-7-20)24(28)29/h6-7,9-10,18-19,22-23,30H,1-5,8,11-17,27H2,(H3,28,29)(H,31,34)(H,32,33)/t22-,23?/m1/s1
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900n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/m1/s1
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900n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447520
PNG
(CHEMBL3115902)
Show SMILES NC(=N)c1ccc(CNC(=O)C(Cc2ccc(cc2)C#N)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C29H36N6O4/c30-16-21-8-6-20(7-9-21)15-25(28(38)34-17-22-10-12-23(13-11-22)27(31)32)35-29(39)24(33-18-26(36)37)14-19-4-2-1-3-5-19/h6-13,19,24-25,33H,1-5,14-15,17-18H2,(H3,31,32)(H,34,38)(H,35,39)(H,36,37)/t24-,25?/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50447526
PNG
(CHEMBL3115907)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CC2CCCN2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)19-10-8-18(9-11-19)15-31-25(35)22(14-20-7-4-12-29-20)32-26(36)21(30-16-23(33)34)13-17-5-2-1-3-6-17/h8-11,17,20-22,29-30H,1-7,12-16H2,(H3,27,28)(H,31,35)(H,32,36)(H,33,34)/t20?,21-,22+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human APC using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447516
PNG
(CHEMBL3115900)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H37N5O5/c29-26(30)21-10-6-20(7-11-21)16-32-27(37)24(15-19-8-12-22(34)13-9-19)33-28(38)23(31-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,31,34H,1-5,14-17H2,(H3,29,30)(H,32,37)(H,33,38)(H,35,36)/t23-,24+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447514
PNG
(CHEMBL3115903)
Show SMILES NCc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C(=O)NCc2ccc(cc2)C(N)=N)cc1 |r|
Show InChI InChI=1S/C29H40N6O4/c30-16-21-8-6-20(7-9-21)15-25(28(38)34-17-22-10-12-23(13-11-22)27(31)32)35-29(39)24(33-18-26(36)37)14-19-4-2-1-3-5-19/h6-13,19,24-25,33H,1-5,14-18,30H2,(H3,31,32)(H,34,38)(H,35,39)(H,36,37)/t24-,25?/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447515
PNG
(CHEMBL3115901)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50193243
PNG
(({(R)-[2-(4-carbamimidoyl-benzylcarbamoyl)-indan-2...)
Show SMILES NC(=N)c1ccc(CNC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C28H35N5O4/c29-25(30)20-12-10-18(11-13-20)16-32-27(37)28(14-21-8-4-5-9-22(21)15-28)33-26(36)24(31-17-23(34)35)19-6-2-1-3-7-19/h4-5,8-13,19,24,31H,1-3,6-7,14-17H2,(H3,29,30)(H,32,37)(H,33,36)(H,34,35)/t24-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447514
PNG
(CHEMBL3115903)
Show SMILES NCc1ccc(CC(NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C(=O)NCc2ccc(cc2)C(N)=N)cc1 |r|
Show InChI InChI=1S/C29H40N6O4/c30-16-21-8-6-20(7-9-21)15-25(28(38)34-17-22-10-12-23(13-11-22)27(31)32)35-29(39)24(33-18-26(36)37)14-19-4-2-1-3-5-19/h6-13,19,24-25,33H,1-5,14-18,30H2,(H3,31,32)(H,34,38)(H,35,39)(H,36,37)/t24-,25?/m1/s1
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1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447519
PNG
(CHEMBL3115906)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C26H42N8O4/c27-23(28)19-10-8-18(9-11-19)16-33-24(37)20(7-4-13-32-26(29)30)34-25(38)21(31-14-12-22(35)36)15-17-5-2-1-3-6-17/h8-11,17,20-21,31H,1-7,12-16H2,(H3,27,28)(H,33,37)(H,34,38)(H,35,36)(H4,29,30,32)/t20-,21+/m0/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447518
PNG
(CHEMBL3115892)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H](NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)C2CCNCC2)cc1 |r|
Show InChI InChI=1S/C26H40N6O4/c27-24(28)20-8-6-18(7-9-20)15-31-26(36)23(19-10-12-29-13-11-19)32-25(35)21(30-16-22(33)34)14-17-4-2-1-3-5-17/h6-9,17,19,21,23,29-30H,1-5,10-16H2,(H3,27,28)(H,31,36)(H,32,35)(H,33,34)/t21-,23+/m1/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50193243
PNG
(({(R)-[2-(4-carbamimidoyl-benzylcarbamoyl)-indan-2...)
Show SMILES NC(=N)c1ccc(CNC(=O)C2(Cc3ccccc3C2)NC(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1
Show InChI InChI=1S/C28H35N5O4/c29-25(30)20-12-10-18(11-13-20)16-32-27(37)28(14-21-8-4-5-9-22(21)15-28)33-26(36)24(31-17-23(34)35)19-6-2-1-3-7-19/h4-5,8-13,19,24,31H,1-3,6-7,14-17H2,(H3,29,30)(H,32,37)(H,33,36)(H,34,35)/t24-/m1/s1
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>1.90E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a using S-2366 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447517
PNG
(CHEMBL3115894)
Show SMILES NC(=N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |r|
Show InChI InChI=1S/C28H44N6O4/c29-26(30)22-9-6-21(7-10-22)17-33-27(37)23(11-8-19-12-14-31-15-13-19)34-28(38)24(32-18-25(35)36)16-20-4-2-1-3-5-20/h6-7,9-10,19-20,23-24,31-32H,1-5,8,11-18H2,(H3,29,30)(H,33,37)(H,34,38)(H,35,36)/t23?,24-/m1/s1
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>4.30E+4n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 10a using S-2765 as substrate


Bioorg Med Chem Lett 24: 821-7 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.094
BindingDB Entry DOI: 10.7270/Q2542Q3B
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243737
PNG
((S)-2-(2-Isopropylsulfanyl-3-oxo-spiro[3.5]non-1-e...)
Show SMILES CC(C)SC1=C(N[C@@H](Cc2ccc(cc2)-n2c(nc3cccnc23)-c2cccnc2)C(O)=O)C2(CCCCC2)C1=O |r,c:4|
Show InChI InChI=1S/C32H33N5O3S/c1-20(2)41-26-27(32(28(26)38)14-4-3-5-15-32)35-25(31(39)40)18-21-10-12-23(13-11-21)37-29(22-8-6-16-33-19-22)36-24-9-7-17-34-30(24)37/h6-13,16-17,19-20,25,35H,3-5,14-15,18H2,1-2H3,(H,39,40)/t25-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243822
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)C1(CC1)C(F)(F)F)NC1=C(Br)C(=O)C11CCCCC1 |r,c:32|
Show InChI InChI=1S/C28H26BrF3N4O3/c29-20-21(26(22(20)37)10-2-1-3-11-26)34-19(24(38)39)15-16-6-8-17(9-7-16)36-23-18(5-4-14-33-23)35-25(36)27(12-13-27)28(30,31)32/h4-9,14,19,34H,1-3,10-13,15H2,(H,38,39)/t19-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243738
PNG
((S)-2-(2-Methylsulfanyl-3-oxo-spiro[3.5]non-1-en-1...)
Show SMILES CSC1=C(N[C@@H](Cc2ccc(cc2)-n2c(nc3cccnc23)-c2cccnc2)C(O)=O)C2(CCCCC2)C1=O |r,c:2|
Show InChI InChI=1S/C30H29N5O3S/c1-39-24-25(30(26(24)36)13-3-2-4-14-30)33-23(29(37)38)17-19-9-11-21(12-10-19)35-27(20-7-5-15-31-18-20)34-22-8-6-16-32-28(22)35/h5-12,15-16,18,23,33H,2-4,13-14,17H2,1H3,(H,37,38)/t23-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243759
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES CC(C)(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C22CCCCC2)C(O)=O)cc1 |r,c:22|
Show InChI InChI=1S/C28H31BrN4O3/c1-27(2,3)26-32-19-8-7-15-30-24(19)33(26)18-11-9-17(10-12-18)16-20(25(35)36)31-22-21(29)23(34)28(22)13-5-4-6-14-28/h7-12,15,20,31H,4-6,13-14,16H2,1-3H3,(H,35,36)/t20-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243758
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)-c1ccc(Cl)nc1)NC1=C(Br)C(=O)C11CCCCC1 |r,c:32|
Show InChI InChI=1S/C29H25BrClN5O3/c30-23-24(29(25(23)37)12-2-1-3-13-29)34-21(28(38)39)15-17-6-9-19(10-7-17)36-26(18-8-11-22(31)33-16-18)35-20-5-4-14-32-27(20)36/h4-11,14,16,21,34H,1-3,12-13,15H2,(H,38,39)/t21-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243736
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)-c1cccnc1)NC1=C(Br)C(=O)C11CCCCC1 |r,c:31|
Show InChI InChI=1S/C29H26BrN5O3/c30-23-24(29(25(23)36)12-2-1-3-13-29)33-22(28(37)38)16-18-8-10-20(11-9-18)35-26(19-6-4-14-31-17-19)34-21-7-5-15-32-27(21)35/h4-11,14-15,17,22,33H,1-3,12-13,16H2,(H,37,38)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243823
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)C1CCCCN1)NC1=C(Br)C(=O)C11CCCCC1 |r,c:31|
Show InChI InChI=1S/C29H32BrN5O3/c30-23-24(29(25(23)36)13-3-1-4-14-29)33-22(28(37)38)17-18-9-11-19(12-10-18)35-26-21(8-6-16-32-26)34-27(35)20-7-2-5-15-31-20/h6,8-12,16,20,22,31,33H,1-5,7,13-15,17H2,(H,37,38)/t20?,22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17217
PNG
(2,6-quinolinyl derivative, 39 | 2-[(2-chloro-4-met...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3nc(ccc3c2)-c2c(Cl)cccc2Cl)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C26H19Cl3N2O5S/c1-37(35,36)16-7-8-17(20(29)13-16)25(32)31-23(26(33)34)12-14-5-9-21-15(11-14)6-10-22(30-21)24-18(27)3-2-4-19(24)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H,33,34)
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n/an/a 3.5n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17216
PNG
(2,6-quinolinyl derivative, 38 | 2-[(2-chloro-6-met...)
Show SMILES Cc1cccc(Cl)c1C(=O)NC(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O
Show InChI InChI=1S/C26H19Cl3N2O3/c1-14-4-2-5-17(27)23(14)25(32)31-22(26(33)34)13-15-8-10-20-16(12-15)9-11-21(30-20)24-18(28)6-3-7-19(24)29/h2-12,22H,13H2,1H3,(H,31,32)(H,33,34)
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n/an/a 3.90n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243824
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)C1CCCNC1)NC1=C(Br)C(=O)C11CCCCC1 |r,c:31|
Show InChI InChI=1S/C29H32BrN5O3/c30-23-24(29(25(23)36)12-2-1-3-13-29)33-22(28(37)38)16-18-8-10-20(11-9-18)35-26(19-6-4-14-31-17-19)34-21-7-5-15-32-27(21)35/h5,7-11,15,19,22,31,33H,1-4,6,12-14,16-17H2,(H,37,38)/t19?,22-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17203
PNG
(2,6-quinolinyl derivative, 25 | 3-[2-(2-chloro-6-n...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1[N+]([O-])=O)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl3N3O5/c26-15-3-1-4-16(27)22(15)24(32)30-20(25(33)34)12-13-7-9-18-14(11-13)8-10-19(29-18)23-17(28)5-2-6-21(23)31(35)36/h1-11,20H,12H2,(H,30,32)(H,33,34)
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n/an/a 6.5n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17220
PNG
(2,6-quinolinyl derivative, 42 | 2-{[1-(4-chlorophe...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)C1(CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H25Cl3N2O3/c31-21-10-8-20(9-11-21)30(14-1-2-15-30)29(38)35-26(28(36)37)17-18-6-12-24-19(16-18)7-13-25(34-24)27-22(32)4-3-5-23(27)33/h3-13,16,26H,1-2,14-15,17H2,(H,35,38)(H,36,37)
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n/an/a 6.60n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243735
PNG
((S)-2-(2-Chloro-3-oxo-spiro[3.5]non-1-en-1-ylamino...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)-c1cccnc1)NC1=C(Cl)C(=O)C11CCCCC1 |r,c:31|
Show InChI InChI=1S/C29H26ClN5O3/c30-23-24(29(25(23)36)12-2-1-3-13-29)33-22(28(37)38)16-18-8-10-20(11-9-18)35-26(19-6-4-14-31-17-19)34-21-7-5-15-32-27(21)35/h4-11,14-15,17,22,33H,1-3,12-13,16H2,(H,37,38)/t22-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Group X secretory phospholipase A2


(Homo sapiens (Human))
BDBM50262998
PNG
(CHEMBL477548 | mesyl-2-(3-(2-amino-2-oxoacetyl)-1-...)
Show SMILES CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)cccc2n1Cc1ccccc1
Show InChI InChI=1S/C24H27N3O6S/c1-15(2)12-18-22(23(29)24(25)30)21-17(27(18)13-16-8-5-4-6-9-16)10-7-11-19(21)33-14-20(28)26-34(3,31)32/h4-11,15H,12-14H2,1-3H3,(H2,25,30)(H,26,28)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to sPLA2X (unknown origin)


Bioorg Med Chem Lett 24: 5251-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.058
BindingDB Entry DOI: 10.7270/Q2668FS8
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17207
PNG
(2,6-quinolinyl derivative, 29 | 2-[(2,6-dichloroph...)
Show SMILES COc1ccc2ccccc2c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2n1
Show InChI InChI=1S/C30H22Cl2N2O4/c1-38-26-14-11-18-5-2-3-6-20(18)27(26)24-13-10-19-15-17(9-12-23(19)33-24)16-25(30(36)37)34-29(35)28-21(31)7-4-8-22(28)32/h2-15,25H,16H2,1H3,(H,34,35)(H,36,37)
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n/an/a 7.30n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17197
PNG
(2,6-quinolinyl derivative, 19 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)
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n/an/a 7.80n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17218
PNG
(2,6-quinolinyl derivative, 40 | 2-[(2,4-dichloro-6...)
Show SMILES Cc1cc(Cl)c(C(=O)NC(Cc2ccc3nc(ccc3c2)-c2c(Cl)cccc2Cl)C(O)=O)c(Cl)n1
Show InChI InChI=1S/C25H17Cl4N3O3/c1-12-9-17(28)22(23(29)30-12)24(33)32-20(25(34)35)11-13-5-7-18-14(10-13)6-8-19(31-18)21-15(26)3-2-4-16(21)27/h2-10,20H,11H2,1H3,(H,32,33)(H,34,35)
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n/an/a 7.90n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243820
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(nc2cccnc12)-c1ccc(nc1)C(F)(F)F)NC1=C(Br)C(=O)C11CCCCC1 |r,c:35|
Show InChI InChI=1S/C30H25BrF3N5O3/c31-23-24(29(25(23)40)12-2-1-3-13-29)37-21(28(41)42)15-17-6-9-19(10-7-17)39-26(38-20-5-4-14-35-27(20)39)18-8-11-22(36-16-18)30(32,33)34/h4-11,14,16,21,37H,1-3,12-13,15H2,(H,41,42)/t21-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243821
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(CC2CC2)nc2cccnc12)NC1=C(Br)C(=O)C11CCCCC1 |r,c:29|
Show InChI InChI=1S/C28H29BrN4O3/c29-23-24(28(25(23)34)12-2-1-3-13-28)32-21(27(35)36)15-17-8-10-19(11-9-17)33-22(16-18-6-7-18)31-20-5-4-14-30-26(20)33/h4-5,8-11,14,18,21,32H,1-3,6-7,12-13,15-16H2,(H,35,36)/t21-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM17210
PNG
(2,6-quinolinyl derivative, 32 | 2-[(2,6-dichloroph...)
Show SMILES OC(=O)C(Cc1ccc2nc(ccc2c1)-c1cc(Cl)nc(Cl)c1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H15Cl4N3O3/c25-15-2-1-3-16(26)22(15)23(32)30-19(24(33)34)9-12-4-6-17-13(8-12)5-7-18(29-17)14-10-20(27)31-21(28)11-14/h1-8,10-11,19H,9H2,(H,30,32)(H,33,34)
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n/an/a 8.60n/an/an/an/a7.422



UCB



Assay Description
The VLA-4 expressing U937 cells were plated in 96-well microtiter plates, precoated with soluble human recombinant VCAM-1, in the presence of test co...


Bioorg Med Chem Lett 17: 142-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.069
BindingDB Entry DOI: 10.7270/Q2W957FD
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243819
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES CNc1ccc(cn1)-c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C22CCCCC2)C(O)=O)cc1 |r,c:27|
Show InChI InChI=1S/C30H29BrN6O3/c1-32-23-12-9-19(17-34-23)27-36-21-6-5-15-33-28(21)37(27)20-10-7-18(8-11-20)16-22(29(39)40)35-25-24(31)26(38)30(25)13-3-2-4-14-30/h5-12,15,17,22,35H,2-4,13-14,16H2,1H3,(H,32,34)(H,39,40)/t22-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
Integrin alpha-4


(Homo sapiens (Human))
BDBM50243818
PNG
((S)-2-(2-Bromo-3-oxo-spiro[3.5]non-1-en-1-ylamino)...)
Show SMILES CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C22CCCCC2)C(O)=O)cc1 |r,c:21|
Show InChI InChI=1S/C27H29BrN4O3/c1-16(2)24-31-19-7-6-14-29-25(19)32(24)18-10-8-17(9-11-18)15-20(26(34)35)30-22-21(28)23(33)27(22)12-4-3-5-13-27/h6-11,14,16,20,30H,3-5,12-13,15H2,1-2H3,(H,34,35)/t20-/m0/s1
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UCB

Curated by ChEMBL


Assay Description
Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry


Bioorg Med Chem Lett 18: 4146-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.075
BindingDB Entry DOI: 10.7270/Q2JW8DQZ
More data for this
Ligand-Target Pair
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