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Compile Data Set for Download or QSAR

Found 329 hits from Bayer HealthCare AG   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120437
PNG
(CHEMBL3617973)
Show SMILES CN1[C@@H](C(C#N)=C(C)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/s2
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0.0800n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223890
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES CC1(C)C2CC[C@@]1(C(=O)C2)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C31H33N3O7S/c1-30(2)20-12-13-31(30,24(35)16-20)42(40,41)34-23(29(38)39)14-17-6-8-18(9-7-17)19-4-3-5-22(15-19)33-26-25(27(36)28(26)37)32-21-10-11-21/h3-9,15,20-21,23,32-34H,10-14,16H2,1-2H3,(H,38,39)/t20?,23-,31-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118028
PNG
(3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50035500
PNG
((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfonylaminocarb...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(25(39)30(32,33)34)35-28(42)22-6-5-15-38(22)29(43)24(17(3)4)36-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t22-,23?,24-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223891
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223897
PNG
((S)-3-{3'-[(1H-imidazole-2-carbonyl)-amino]-biphen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ncc[nH]2)c1)C(O)=O
Show InChI InChI=1S/C28H28N4O5S/c1-17-13-18(2)25(19(3)14-17)38(36,37)32-24(28(34)35)15-20-7-9-21(10-8-20)22-5-4-6-23(16-22)31-27(33)26-29-11-12-30-26/h4-14,16,24,32H,15H2,1-3H3,(H,29,30)(H,31,33)(H,34,35)/t24-/m0/s1
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1n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223888
PNG
((S)-3-[3'-(4,5-dihydro-1H-imidazol-2-ylamino)-biph...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)N=C1NCCN1)C(O)=O
Show InChI InChI=1S/C27H30N4O4S/c1-17-13-18(2)25(19(3)14-17)36(34,35)31-24(26(32)33)15-20-7-9-21(10-8-20)22-5-4-6-23(16-22)30-27-28-11-12-29-27/h4-10,13-14,16,24,31H,11-12,15H2,1-3H3,(H,32,33)(H2,28,29,30)/t24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50125289
PNG
((S)-3-[3'-(3-Cyclopropyl-ureido)-biphenyl-4-yl]-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C28H31N3O5S/c1-17-13-18(2)26(19(3)14-17)37(35,36)31-25(27(32)33)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)30-28(34)29-23-11-12-23/h4-10,13-14,16,23,25,31H,11-12,15H2,1-3H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223896
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES CS(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C23H23N3O6S/c1-33(31,32)26-18(23(29)30)11-13-5-7-14(8-6-13)15-3-2-4-17(12-15)25-20-19(21(27)22(20)28)24-16-9-10-16/h2-8,12,16,18,24-26H,9-11H2,1H3,(H,29,30)/t18-/m0/s1
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10n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223887
PNG
((S)-3-(3'-{3,4-dioxo-2-[(pyridin-2-ylmethyl)-amino...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NCc3ccccn3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C34H32N4O6S/c1-20-15-21(2)33(22(3)16-20)45(43,44)38-28(34(41)42)17-23-10-12-24(13-11-23)25-7-6-9-26(18-25)37-30-29(31(39)32(30)40)36-19-27-8-4-5-14-35-27/h4-16,18,28,36-38H,17,19H2,1-3H3,(H,41,42)/t28-/m0/s1
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11n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50125297
PNG
((S)-3-(3'-Guanidino-biphenyl-4-yl)-2-(2,4,6-trimet...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)N=C(N)N)C(O)=O
Show InChI InChI=1S/C25H28N4O4S/c1-15-11-16(2)23(17(3)12-15)34(32,33)29-22(24(30)31)13-18-7-9-19(10-8-18)20-5-4-6-21(14-20)28-25(26)27/h4-12,14,22,29H,13H2,1-3H3,(H,30,31)(H4,26,27,28)/t22-/m0/s1
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11n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50095522
PNG
(2-(5-Amino-6-oxo-2-phenyl-6H-pyrimidin-1-yl)-N-[1-...)
Show SMILES CC(C)C(NC(=O)Cn1c(ncc(N)c1=O)-c1ccccc1)C(=O)c1nnc(o1)C(C)(C)C
Show InChI InChI=1/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
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12n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120430
PNG
(CHEMBL3617964)
Show SMILES Cc1c(cc(C(=O)NCc2ccc(cn2)S(C)(=O)=O)c(=O)n1-c1cccc(c1)C(F)(F)F)-c1ccnn1C
Show InChI InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
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12n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val 7-amido-4-methylcoumarin as substrate preincubated for 15 mins followed by subs...


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120426
PNG
(CHEMBL3617968)
Show SMILES CC(=O)C1=C(C)N(C(=O)N[C@@H]1c1ccc(nc1)C#N)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/s2
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15n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223886
PNG
((S)-3-[3'-(4-cyclopropylamino-1-oxo-1H-1lambda*4*-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2ns(=O)nc2NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C29H31N5O5S2/c1-17-13-18(2)26(19(3)14-17)41(38,39)34-25(29(35)36)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)31-28-27(30-23-11-12-23)32-40(37)33-28/h4-10,13-14,16,23,25,34H,11-12,15H2,1-3H3,(H,30,32)(H,31,33)(H,35,36)/t25-,40?/m0/s1
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18n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223892
PNG
((S)-3-[3'-(2-benzylamino-3,4-dioxo-cyclobut-1-enyl...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C35H33N3O6S/c1-21-16-22(2)34(23(3)17-21)45(43,44)38-29(35(41)42)18-24-12-14-26(15-13-24)27-10-7-11-28(19-27)37-31-30(32(39)33(31)40)36-20-25-8-5-4-6-9-25/h4-17,19,29,36-38H,18,20H2,1-3H3,(H,41,42)/t29-/m0/s1
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25n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223893
PNG
((S)-3-{3'-[(1H-pyrrole-2-carbonyl)-amino]-biphenyl...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ccc[nH]2)c1)C(O)=O
Show InChI InChI=1S/C29H29N3O5S/c1-18-14-19(2)27(20(3)15-18)38(36,37)32-26(29(34)35)16-21-9-11-22(12-10-21)23-6-4-7-24(17-23)31-28(33)25-8-5-13-30-25/h4-15,17,26,30,32H,16H2,1-3H3,(H,31,33)(H,34,35)/t26-/m0/s1
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33n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50223891
PNG
((S)-3-[3'-(2-cyclopropylamino-3,4-dioxo-cyclobut-1...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(Nc2c(NC3CC3)c(=O)c2=O)c1)C(O)=O
Show InChI InChI=1S/C31H31N3O6S/c1-17-13-18(2)30(19(3)14-17)41(39,40)34-25(31(37)38)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)33-27-26(28(35)29(27)36)32-23-11-12-23/h4-10,13-14,16,23,25,32-34H,11-12,15H2,1-3H3,(H,37,38)/t25-/m0/s1
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47n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to GP2b3a receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50125289
PNG
((S)-3-[3'-(3-Cyclopropyl-ureido)-biphenyl-4-yl]-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)NC2CC2)c1)C(O)=O
Show InChI InChI=1S/C28H31N3O5S/c1-17-13-18(2)26(19(3)14-17)37(35,36)31-25(27(32)33)15-20-7-9-21(10-8-20)22-5-4-6-24(16-22)30-28(34)29-23-11-12-23/h4-10,13-14,16,23,25,31H,11-12,15H2,1-3H3,(H,32,33)(H2,29,30,34)/t25-/m0/s1
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128n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to GP2b3a receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120433
PNG
(ONO-5046.NA | SIVELESTAT SODIUM | Sivelestat Sodiu...)
Show SMILES [Na+].CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCC([O-])=O
Show InChI InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1
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200n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using suc-Ala-Pro-Ala-pNA as substrate after 30 mins by spectrophotometric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223895
PNG
((S)-3-{3'-[(pyridine-3-carbonyl)-amino]-biphenyl-4...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2cccnc2)c1)C(O)=O
Show InChI InChI=1S/C30H29N3O5S/c1-19-14-20(2)28(21(3)15-19)39(37,38)33-27(30(35)36)16-22-9-11-23(12-10-22)24-6-4-8-26(17-24)32-29(34)25-7-5-13-31-18-25/h4-15,17-18,27,33H,16H2,1-3H3,(H,32,34)(H,35,36)/t27-/m0/s1
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400n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223885
PNG
((S)-3-{3'-[(furan-2-carbonyl)-amino]-biphenyl-4-yl...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ccco2)c1)C(O)=O
Show InChI InChI=1S/C29H28N2O6S/c1-18-14-19(2)27(20(3)15-18)38(35,36)31-25(29(33)34)16-21-9-11-22(12-10-21)23-6-4-7-24(17-23)30-28(32)26-8-5-13-37-26/h4-15,17,25,31H,16H2,1-3H3,(H,30,32)(H,33,34)/t25-/m0/s1
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650n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223889
PNG
((S)-3-{3'-[(pyridine-4-carbonyl)-amino]-biphenyl-4...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ccncc2)c1)C(O)=O
Show InChI InChI=1S/C30H29N3O5S/c1-19-15-20(2)28(21(3)16-19)39(37,38)33-27(30(35)36)17-22-7-9-23(10-8-22)25-5-4-6-26(18-25)32-29(34)24-11-13-31-14-12-24/h4-16,18,27,33H,17H2,1-3H3,(H,32,34)(H,35,36)/t27-/m0/s1
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700n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50349435
PNG
(CHEMBL1808549)
Show SMILES CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O
Show InChI InChI=1/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)
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1.40E+3n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50223894
PNG
((S)-3-{3'-[(pyridine-2-carbonyl)-amino]-biphenyl-4...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(NC(=O)c2ccccn2)c1)C(O)=O
Show InChI InChI=1S/C30H29N3O5S/c1-19-15-20(2)28(21(3)16-19)39(37,38)33-27(30(35)36)17-22-10-12-23(13-11-22)24-7-6-8-25(18-24)32-29(34)26-9-4-5-14-31-26/h4-16,18,27,33H,17H2,1-3H3,(H,32,34)(H,35,36)/t27-/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Binding affinity to integrin alphavbeta3 receptor


Bioorg Med Chem Lett 17: 6151-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.039
BindingDB Entry DOI: 10.7270/Q2KS6R8S
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120428
PNG
(CHEMBL3617966)
Show SMILES CNC(=O)c1cc(-c2ccnn2-c2ccc(cc2)C#N)c(C)n(-c2cccc(c2)C(F)(F)F)c1=O
Show InChI InChI=1S/C25H18F3N5O2/c1-15-20(22-10-11-31-33(22)18-8-6-16(14-29)7-9-18)13-21(23(34)30-2)24(35)32(15)19-5-3-4-17(12-19)25(26,27)28/h3-13H,1-2H3,(H,30,34)
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n/an/a 0.210n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120436
PNG
(CHEMBL3617972)
Show SMILES CC1=C(C#N)[C@H](NC(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C21H15F3N4O3S/c1-12-17(11-26)19(16-7-6-13(10-25)8-18(16)32(2,30)31)27-20(29)28(12)15-5-3-4-14(9-15)21(22,23)24/h3-9,19H,1-2H3,(H,27,29)/t19-/s2
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n/an/a<0.300n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM7842
PNG
(BAY 59-7939 Analog 17 | US8822458, 46)
Show SMILES Brc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1/C19H18BrN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/s2
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n/an/a 0.400n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120429
PNG
(CHEMBL3617965)
Show SMILES Cc1c(cc(C(=O)NCCCN2CCCC2=O)c(=O)n1-c1cccc(c1)C(F)(F)F)[S+]([O-])c1ccc(cc1)C#N
Show InChI InChI=1/C28H25F3N4O4S/c1-18-24(40(39)22-10-8-19(17-32)9-11-22)16-23(26(37)33-12-4-14-34-13-3-7-25(34)36)27(38)35(18)21-6-2-5-20(15-21)28(29,30)31/h2,5-6,8-11,15-16H,3-4,7,12-14H2,1H3,(H,33,37)
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n/an/a 0.5n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/s2
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n/an/a 0.700n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120424
PNG
(CHEMBL3617970)
Show SMILES CC1=C([C@H](N(CC(O)=O)C(=O)N1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C#N)C(=O)OCCOCC(O)=O
Show InChI InChI=1/C26H22F3N3O8/c1-15-22(24(37)40-10-9-39-14-21(35)36)23(17-7-5-16(12-30)6-8-17)31(13-20(33)34)25(38)32(15)19-4-2-3-18(11-19)26(27,28)29/h2-8,11,23H,9-10,13-14H2,1H3,(H,33,34)(H,35,36)/t23-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120438
PNG
(CHEMBL3617974 | US9290459, 23 | US9670166, 23)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120440
PNG
(CHEMBL3617976)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(C(=O)NC2CC2)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)F)C#N
Show InChI InChI=1/C26H22F2N4O5S/c1-38(36,37)21-11-14(13-29)5-8-18(21)23-22-19(9-10-20(22)33)31(17-4-2-3-15(12-17)24(27)28)26(35)32(23)25(34)30-16-6-7-16/h2-5,8,11-12,16,23-24H,6-7,9-10H2,1H3,(H,30,34)/t23-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12998
PNG
(5-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)...)
Show SMILES FC(F)(F)c1cc(ccc1N1CCOCC1=O)N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
Show InChI InChI=1/C20H17ClF3N3O5S/c21-16-4-3-15(33-16)18(29)25-8-12-9-27(19(30)32-12)11-1-2-14(13(7-11)20(22,23)24)26-5-6-31-10-17(26)28/h1-4,7,12H,5-6,8-10H2,(H,25,29)/t12-/s2
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n/an/a 1n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50169652
PNG
(6-(2-Ethoxy-phenyl)-3-methyl-1-propyl-1,5-dihydro-...)
Show SMILES CCCn1nc(C)c2c1nc([nH]c2=O)-c1ccccc1OCC
Show InChI InChI=1S/C17H20N4O2/c1-4-10-21-16-14(11(3)20-21)17(22)19-15(18-16)12-8-6-7-9-13(12)23-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,19,22)
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n/an/a 1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5


Bioorg Med Chem Lett 15: 3900-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.090
BindingDB Entry DOI: 10.7270/Q2XS5TWD
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50169627
PNG
(7-Cyclopentyl-2-{2-ethoxy-5-[4-(2-hydroxy-ethyl)-p...)
Show SMILES CCOc1ccc(cc1-c1nn2c(nc(C)c2c(=O)[nH]1)C1CCCC1)S(=O)(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C25H34N6O5S/c1-3-36-21-9-8-19(37(34,35)30-12-10-29(11-13-30)14-15-32)16-20(21)23-27-25(33)22-17(2)26-24(31(22)28-23)18-6-4-5-7-18/h8-9,16,18,32H,3-7,10-15H2,1-2H3,(H,27,28,33)
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n/an/a 1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5


Bioorg Med Chem Lett 15: 3900-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.090
BindingDB Entry DOI: 10.7270/Q2XS5TWD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50169633
PNG
(7-Cyclopentyl-2-[2-ethoxy-5-(4-methyl-piperazine-1...)
Show SMILES CCOc1ccc(cc1-c1nn2c(nc(C)c2c(=O)[nH]1)C1CCCC1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C24H32N6O4S/c1-4-34-20-10-9-18(35(32,33)29-13-11-28(3)12-14-29)15-19(20)22-26-24(31)21-16(2)25-23(30(21)27-22)17-7-5-6-8-17/h9-10,15,17H,4-8,11-14H2,1-3H3,(H,26,27,31)
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n/an/a 1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5


Bioorg Med Chem Lett 15: 3900-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.090
BindingDB Entry DOI: 10.7270/Q2XS5TWD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120438
PNG
(CHEMBL3617974 | US9290459, 23 | US9670166, 23)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(CC#N)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)(F)F)C#N
Show InChI InChI=1/C24H17F3N4O4S/c1-36(34,35)20-11-14(13-29)5-6-17(20)22-21-18(7-8-19(21)32)31(23(33)30(22)10-9-28)16-4-2-3-15(12-16)24(25,26)27/h2-6,11-12,22H,7-8,10H2,1H3/t22-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120439
PNG
(CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1)
Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120439
PNG
(CHEMBL3617975 | US9290459, 47.1 | US9670166, 47.1)
Show SMILES CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)c1cccc(c1)C(F)(F)F)c1ccc(cc1S(C)(=O)=O)C#N
Show InChI InChI=1/C24H19F3N4O5S/c1-29-22(33)31-21(16-7-6-13(12-28)10-19(16)37(2,35)36)20-17(8-9-18(20)32)30(23(31)34)15-5-3-4-14(11-15)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,29,33)/t21-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120440
PNG
(CHEMBL3617976)
Show SMILES CS(=O)(=O)c1cc(ccc1[C@H]1N(C(=O)NC2CC2)C(=O)N(C2=C1C(=O)CC2)c1cccc(c1)C(F)F)C#N
Show InChI InChI=1/C26H22F2N4O5S/c1-38(36,37)21-11-14(13-29)5-8-18(21)23-22-19(9-10-20(22)33)31(17-4-2-3-15(12-17)24(27)28)26(35)32(23)25(34)30-16-6-7-16/h2-5,8,11-12,16,23-24H,6-7,9-10H2,1H3,(H,30,34)/t23-/s2
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n/an/a<1n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase using MeO-Succ-Ala-Ala-Pro-Val-AMC as substrate after 30 mins by fluorescence assay


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12997
PNG
(5-Chloro-N-({(5S)-3-[3-fluoro-4-(3-oxomorpholin-4-...)
Show SMILES Fc1cc(ccc1N1CCOCC1=O)N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
Show InChI InChI=1/C19H17ClFN3O5S/c20-16-4-3-15(30-16)18(26)22-8-12-9-24(19(27)29-12)11-1-2-14(13(21)7-11)23-5-6-28-10-17(23)25/h1-4,7,12H,5-6,8-10H2,(H,22,26)/t12-/s2
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n/an/a 1.40n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50134989
PNG
(CHEMBL3746640)
Show SMILES NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31)
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n/an/a 1.80n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of MEK1 in human HeLa-MaTu matched pair cells assessed as reduction in ERK phosphorylation


Bioorg Med Chem Lett 26: 186-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.004
BindingDB Entry DOI: 10.7270/Q26M38NN
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50111902
PNG
(2-(2-ethoxy-5-(4-methylpiperazin-1-ylsulfonyl)phen...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C22H30N6O4S/c1-5-7-19-23-15(3)20-22(29)24-21(25-28(19)20)17-14-16(8-9-18(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)
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n/an/a 2n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5


Bioorg Med Chem Lett 15: 3900-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.090
BindingDB Entry DOI: 10.7270/Q2XS5TWD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Coagulation factor X


(Homo sapiens (Human))
BDBM12999
PNG
(BAY 59-7939 Analog 14 | N-({(5S)-3-[3-Amino-4-(3-o...)
Show SMILES Nc1cc(ccc1N1CCOCC1=O)N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
Show InChI InChI=1/C19H19ClN4O5S/c20-16-4-3-15(30-16)18(26)22-8-12-9-24(19(27)29-12)11-1-2-14(13(21)7-11)23-5-6-28-10-17(23)25/h1-4,7,12H,5-6,8-10,21H2,(H,22,26)/t12-/s2
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n/an/a 2.5n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50312718
PNG
(CHEMBL479527 | torcetrapib)
Show SMILES CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F
Show InChI InChI=1/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/s2
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n/an/a 3n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay


Bioorg Med Chem Lett 20: 1740-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.071
BindingDB Entry DOI: 10.7270/Q28S4Q1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50120425
PNG
(CHEMBL3617969)
Show SMILES CC(=O)C1=C(C)N(C(=O)N(CC(O)=O)[C@@H]1c1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C23H18F3N3O4/c1-13-20(14(2)30)21(16-8-6-15(11-27)7-9-16)28(12-19(31)32)22(33)29(13)18-5-3-4-17(10-18)23(24,25)26/h3-10,21H,12H2,1-2H3,(H,31,32)/t21-/s2
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n/an/a 3.5n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem Lett 25: 4370-81 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.049
BindingDB Entry DOI: 10.7270/Q29Z96PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM7552
PNG
(BAY 59-7939 Analog 11 | US8822458, 17)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCCC1=O
Show InChI InChI=1/C19H18ClN3O4S/c20-16-8-7-15(28-16)18(25)21-10-14-11-23(19(26)27-14)13-5-3-12(4-6-13)22-9-1-2-17(22)24/h3-8,14H,1-2,9-11H2,(H,21,25)/t14-/s2
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n/an/a 4n/an/an/an/a8.325



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7841
PNG
(BAY 59-7939 Analog 18 | US8822458, 45 | US9359341,...)
Show SMILES Cc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1/C20H21N3O5S/c1-13-2-7-17(29-13)19(25)21-10-16-11-23(20(26)28-16)15-5-3-14(4-6-15)22-8-9-27-12-18(22)24/h2-7,16H,8-12H2,1H3,(H,21,25)/t16-/s2
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n/an/a 4.20n/an/an/an/an/an/a



Bayer HealthCare AG



Assay Description
The enzymatic activity was measured using chromogenic or fluorogenic substrates in 96-well microtiter plates.Color change was monitored continuously ...


J Med Chem 48: 5900-8 (2005)


Article DOI: 10.1021/jm050101d
BindingDB Entry DOI: 10.7270/Q2J38QR6
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50111897
PNG
(2-(2-Ethoxy-phenyl)-3,5-dimethyl-7-propyl-3H-imida...)
Show SMILES CCCc1nc(C)c2n1nc([nH]c2=O)-c1ccccc1OCC
Show InChI InChI=1S/C17H20N4O2/c1-4-8-14-18-11(3)15-17(22)19-16(20-21(14)15)12-9-6-7-10-13(12)23-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20,22)
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n/an/a 5n/an/an/an/an/an/a



Bayer HealthCare AG

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 5


Bioorg Med Chem Lett 15: 3900-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.090
BindingDB Entry DOI: 10.7270/Q2XS5TWD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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