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Compile Data Set for Download or QSAR

Found 218 hits with Last Name = 'carniato' and Initial = 'd'   
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
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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3.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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8.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Apparent binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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1.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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2.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022057
PNG
((1-Amino-2-chloro-ethyl)-phosphonic acid | CHEMBL3...)
Show SMILES NC(CCl)P(O)(O)=O
Show InChI InChI=1S/C2H7ClNO3P/c3-1-2(4)8(5,6)7/h2H,1,4H2,(H2,5,6,7)
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2.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50019385
PNG
((1-Amino-allyl)-phosphonic acid | CHEMBL154711)
Show SMILES CCC(=N)P(O)(O)=O
Show InChI InChI=1S/C3H8NO3P/c1-2-3(4)8(5,6)7/h4H,2H2,1H3,(H2,5,6,7)
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8.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 579-81 (1986)


BindingDB Entry DOI: 10.7270/Q26T0KMV
More data for this
Ligand-Target Pair
Alanine racemase


(Escherichia coli (strain K12))
BDBM50022058
PNG
((1-Amino-2,2-dichloro-ethyl)-phosphonic acid | CHE...)
Show SMILES NC(C(Cl)Cl)P(O)(O)=O
Show InChI InChI=1S/C2H6Cl2NO3P/c3-1(4)2(5)9(6,7)8/h1-2H,5H2,(H2,6,7,8)
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1.50E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Apparent binding affinity of the compound was determined for Alanine racemase from Pseudomonas aeruginosa


J Med Chem 29: 148-51 (1986)


BindingDB Entry DOI: 10.7270/Q20Z729S
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29840
PNG
(spiro-carboxamide scaffold, 13)
Show SMILES O=C(N1CCC2(C1)CCCCC2)C1(CC1)c1ccccc1
Show InChI InChI=1S/C19H25NO/c21-17(19(11-12-19)16-7-3-1-4-8-16)20-14-13-18(15-20)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2
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n/an/a 0.5n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29839
PNG
(spiro-carboxamide scaffold, 12)
Show SMILES CC(C)(C(=O)N1CCC2(C1)CCCCC2)c1ccccc1
Show InChI InChI=1S/C19H27NO/c1-18(2,16-9-5-3-6-10-16)17(21)20-14-13-19(15-20)11-7-4-8-12-19/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3
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n/an/a 1.5n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101766
PNG
((S)-2-Ethenesulfonylamino-3-({5-[2-(1,4,5,6-tetrah...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)C=C |t:17|
Show InChI InChI=1S/C17H23N5O6S2/c1-2-30(27,28)22-12(16(25)26)10-20-15(24)13-6-4-11(29-13)5-7-14(23)21-17-18-8-3-9-19-17/h2,4,6,12,22H,1,3,5,7-10H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t12-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101773
PNG
((S)-2-(Naphthalene-1-sulfonylamino)-3-({5-[2-(1,4,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2ccccc12 |t:17|
Show InChI InChI=1S/C25H27N5O6S2/c31-22(29-25-26-13-4-14-27-25)12-10-17-9-11-20(37-17)23(32)28-15-19(24(33)34)30-38(35,36)21-8-3-6-16-5-1-2-7-18(16)21/h1-3,5-9,11,19,30H,4,10,12-15H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101755
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:17,TLB:32:33:37:31.30.36,THB:34:35:30:33.38.32,34:33:30:35.37.36,32:31:37:33.38.34|
Show InChI InChI=1S/C27H37N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2,4,16-18,20H,1,3,5-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/t16?,17?,18?,20-,27?/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29834
PNG
(spiro-carboxamide scaffold, 7)
Show SMILES Fc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24FNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a 3n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101772
PNG
((S)-2-Chloromethanesulfonylamino-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCl |t:17|
Show InChI InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101764
PNG
((S)-2-(Butane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-t...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:22|
Show InChI InChI=1S/C19H29N5O6S2/c1-2-3-11-32(29,30)24-14(18(27)28)12-22-17(26)15-7-5-13(31-15)6-8-16(25)23-19-20-9-4-10-21-19/h5,7,14,24H,2-4,6,8-12H2,1H3,(H,22,26)(H,27,28)(H2,20,21,23,25)/t14-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50390701
PNG
(CHEMBL2070229)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC(C1)c1c[nH]c2ncccc12
Show InChI InChI=1S/C21H20ClN3O/c22-16-5-3-15(4-6-16)21(8-9-21)20(26)25-11-7-14(13-25)18-12-24-19-17(18)2-1-10-23-19/h1-6,10,12,14H,7-9,11,13H2,(H,23,24)
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Merck-Serono S.A.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTR...


Bioorg Med Chem Lett 22: 5909-14 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.070
BindingDB Entry DOI: 10.7270/Q2Z89DH5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50390710
PNG
(CHEMBL2070319)
Show SMILES Cc1[nH]c2ncccc2c1C1CCN(C1)C(=O)C1(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C22H22FN3O/c1-14-19(18-3-2-11-24-20(18)25-14)15-8-12-26(13-15)21(27)22(9-10-22)16-4-6-17(23)7-5-16/h2-7,11,15H,8-10,12-13H2,1H3,(H,24,25)
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Merck-Serono S.A.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTR...


Bioorg Med Chem Lett 22: 5909-14 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.070
BindingDB Entry DOI: 10.7270/Q2Z89DH5
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101751
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CC(F)(F)F |t:17|
Show InChI InChI=1S/C17H22F3N5O6S2/c18-17(19,20)9-33(30,31)25-11(15(28)29)8-23-14(27)12-4-2-10(32-12)3-5-13(26)24-16-21-6-1-7-22-16/h2,4,11,25H,1,3,5-9H2,(H,23,27)(H,28,29)(H2,21,22,24,26)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101754
PNG
((S)-2-Methanesulfonylamino-3-({5-[2-(1,4,5,6-tetra...)
Show SMILES CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:19|
Show InChI InChI=1S/C16H23N5O6S2/c1-29(26,27)21-11(15(24)25)9-19-14(23)12-5-3-10(28-12)4-6-13(22)20-16-17-7-2-8-18-16/h3,5,11,21H,2,4,6-9H2,1H3,(H,19,23)(H,24,25)(H2,17,18,20,22)/t11-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM29833
PNG
(spiro-carboxamide scaffold, 6)
Show SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCCC2
Show InChI InChI=1S/C19H24ClNO/c20-16-6-4-15(5-7-16)19(10-11-19)17(22)21-13-12-18(14-21)8-2-1-3-9-18/h4-7H,1-3,8-14H2
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n/an/a 6n/an/an/an/a7.437



Merck-Serono



Assay Description
11beta-HSD1 enzyme activity was assessed in buffer containing a substrate mixture cortisone/NADPH in the presence of test compound. Reaction was init...


Bioorg Med Chem Lett 19: 3682-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.123
BindingDB Entry DOI: 10.7270/Q2X065DQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50390703
PNG
(CHEMBL2070231)
Show SMILES Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(C1)c1c[nH]c2ncccc12
Show InChI InChI=1S/C22H22ClN3O/c23-17-6-4-16(5-7-17)22(9-2-10-22)21(27)26-12-8-15(14-26)19-13-25-20-18(19)3-1-11-24-20/h1,3-7,11,13,15H,2,8-10,12,14H2,(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Merck-Serono S.A.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTR...


Bioorg Med Chem Lett 22: 5909-14 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.070
BindingDB Entry DOI: 10.7270/Q2Z89DH5
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101765
PNG
((2S)-2-{[(benzyloxy)carbonyl]amino}-3-[(5-{2-[(1,4...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCc1ccccc1 |t:17|
Show InChI InChI=1S/C23H27N5O6S/c29-19(28-22-24-11-4-12-25-22)10-8-16-7-9-18(35-16)20(30)26-13-17(21(31)32)27-23(33)34-14-15-5-2-1-3-6-15/h1-3,5-7,9,17H,4,8,10-14H2,(H,26,30)(H,27,33)(H,31,32)(H2,24,25,28,29)/t17-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294781
PNG
(CHEMBL552159 | N-Adamantan-2-yl-4-(3-isopropyl-[1,...)
Show SMILES CC(C)c1noc(CC(C)(C)CC(=O)NC2C3CC4CC(C3)CC2C4)n1 |TLB:21:20:24:17.16.15,21:16:19.20.22:24,THB:15:16:19:22.23.24,15:23:19:17.21.16,14:15:19.20.22:24,(7.3,-4.75,;6.54,-3.41,;7.31,-2.08,;5,-3.41,;4.31,-4.78,;2.79,-4.55,;2.53,-3.04,;1.19,-2.27,;-.14,-3.05,;-1.24,-4.13,;.95,-4.13,;-1.47,-2.28,;-2.81,-3.05,;-2.8,-4.59,;-4.14,-2.29,;-5.42,-3.14,;-5.43,-4.67,;-6.83,-5.02,;-8.16,-4.53,;-9.35,-5.81,;-7.85,-5.39,;-6.45,-5.95,;-7.86,-3.8,;-6.82,-2.57,;-8.17,-3.04,;3.9,-2.33,)|
Show InChI InChI=1S/C21H33N3O2/c1-12(2)20-23-18(26-24-20)11-21(3,4)10-17(25)22-19-15-6-13-5-14(8-15)9-16(19)7-13/h12-16,19H,5-11H2,1-4H3,(H,22,25)
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Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294783
PNG
(3,3-Dimethyl-pentanedioic acid(5-carbamoyl-adamant...)
Show SMILES CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O |r,wU:14.14,wD:21.27,TLB:14:15:22:18.20.19,13:14:22.21.23:16,THB:20:21:16:18.19.14,20:19:22.21.23:16,14:19:22:23.15.16,(.29,-11.13,;1.39,-10.04,;2.47,-11.13,;2.73,-9.28,;4.06,-10.06,;4.05,-11.6,;5.39,-9.29,;6.72,-10.07,;7.49,-11.4,;8.27,-10.07,;.06,-9.27,;-1.28,-10.03,;-1.29,-11.57,;-2.61,-9.25,;-3.88,-10.13,;-3.86,-11.64,;-4.8,-12.71,;-6.18,-12.15,;-6.14,-10.74,;-5.3,-9.57,;-6.86,-10.04,;-6.87,-11.55,;-7.81,-12.79,;-5.39,-12.15,;-8.41,-11.54,;-9.19,-12.87,;-9.17,-10.2,)|
Show InChI InChI=1S/C21H33N3O3/c1-20(2,10-16(25)23-15-3-4-15)11-17(26)24-18-13-5-12-6-14(18)9-21(7-12,8-13)19(22)27/h12-15,18H,3-11H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26)/t12?,13?,14?,18-,21-
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Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294764
PNG
(3,3-Dimethyl-pentanedioic acid cyclopropylamide(5-...)
Show SMILES CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:14:15:23:18.20.19,13:14:23.21.24:16,THB:20:21:16:18.19.14,20:19:23.21.24:16,14:19:23:24.15.16,(21.22,-10.83,;22.32,-9.75,;23.4,-10.83,;23.66,-8.98,;24.99,-9.76,;24.98,-11.3,;26.32,-9,;27.65,-9.77,;28.42,-11.11,;29.2,-9.78,;20.99,-8.97,;19.65,-9.74,;19.64,-11.28,;18.32,-8.96,;17.05,-9.83,;17.07,-11.34,;16.13,-12.42,;14.75,-11.86,;14.79,-10.45,;15.63,-9.28,;14.07,-9.75,;14.06,-11.26,;12.52,-11.25,;13.12,-12.5,;15.54,-11.85,)|
Show InChI InChI=1S/C20H32N2O3/c1-19(2,10-16(23)21-15-3-4-15)11-17(24)22-18-13-5-12-6-14(18)9-20(25,7-12)8-13/h12-15,18,25H,3-11H2,1-2H3,(H,21,23)(H,22,24)/t12?,13?,14?,18-,20-
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n/an/a 8n/an/an/an/an/an/a



Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101767
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-((E)-3-guanidino-3-o...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(\C=C\C(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |t:17|
Show InChI InChI=1S/C22H22N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-7,10,15H,1,8-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)/b7-4+
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n/an/a 8n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50403867
PNG
(CHEMBL2115098)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |r,t:17|
Show InChI InChI=1S/C22H24N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-3,5-6,10,15H,1,4,7-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294767
PNG
(CHEMBL562113 | N-Adamantan-2-yl-2-{1-[(2-methoxy-p...)
Show SMILES COc1ccccc1NC(=O)CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1 |TLB:23:22:26:19.18.17,23:18:21.22.24:26,THB:17:18:21:24.25.26,17:25:21:19.23.18,16:17:21.22.24:26,(6.77,1.1,;5.44,.32,;5.45,-1.22,;6.78,-1.98,;6.79,-3.53,;5.45,-4.3,;4.12,-3.53,;4.12,-1.98,;2.79,-1.22,;1.46,-1.99,;1.46,-3.53,;.12,-1.22,;-1.21,-2,;-2.55,-1.23,;-3.88,-2,;-3.88,-3.54,;-5.22,-1.24,;-6.5,-2.09,;-6.51,-3.62,;-7.9,-3.97,;-9.23,-3.48,;-10.43,-4.76,;-8.93,-4.34,;-7.52,-4.9,;-8.93,-2.75,;-7.89,-1.52,;-9.24,-1.99,;-2.45,-2.91,;-1.96,-4.37,;-.42,-4.36,;.04,-2.89,)|
Show InChI InChI=1S/C26H36N2O3/c1-31-22-7-3-2-6-21(22)27-23(29)15-26(8-4-5-9-26)16-24(30)28-25-19-11-17-10-18(13-19)14-20(25)12-17/h2-3,6-7,17-20,25H,4-5,8-16H2,1H3,(H,27,29)(H,28,30)
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Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294771
PNG
(CHEMBL549419 | N-Adamantan-2-yl-2-[1-(isobutylcarb...)
Show SMILES CC(C)CNC(=O)CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1 |TLB:19:18:22:15.14.13,19:14:17.18.20:22,THB:13:14:17:20.21.22,13:21:17:15.19.14,12:13:17.18.20:22,(8.27,-20.54,;6.93,-19.77,;6.93,-18.23,;5.6,-20.54,;4.27,-19.78,;2.93,-20.55,;2.94,-22.09,;1.6,-19.78,;.27,-20.55,;-1.07,-19.79,;-2.4,-20.56,;-2.4,-22.1,;-3.74,-19.8,;-5.02,-20.65,;-5.03,-22.18,;-6.43,-22.53,;-7.75,-22.04,;-8.95,-23.32,;-7.45,-22.9,;-6.04,-23.46,;-7.45,-21.31,;-6.42,-20.08,;-7.76,-20.55,;-.97,-21.47,;-.48,-22.93,;1.06,-22.92,;1.52,-21.45,)|
Show InChI InChI=1S/C23H38N2O2/c1-15(2)14-24-20(26)12-23(5-3-4-6-23)13-21(27)25-22-18-8-16-7-17(10-18)11-19(22)9-16/h15-19,22H,3-14H2,1-2H3,(H,24,26)(H,25,27)
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n/an/a 9n/an/an/an/an/an/a



Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50294783
PNG
(3,3-Dimethyl-pentanedioic acid(5-carbamoyl-adamant...)
Show SMILES CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O |r,wU:14.14,wD:21.27,TLB:14:15:22:18.20.19,13:14:22.21.23:16,THB:20:21:16:18.19.14,20:19:22.21.23:16,14:19:22:23.15.16,(.29,-11.13,;1.39,-10.04,;2.47,-11.13,;2.73,-9.28,;4.06,-10.06,;4.05,-11.6,;5.39,-9.29,;6.72,-10.07,;7.49,-11.4,;8.27,-10.07,;.06,-9.27,;-1.28,-10.03,;-1.29,-11.57,;-2.61,-9.25,;-3.88,-10.13,;-3.86,-11.64,;-4.8,-12.71,;-6.18,-12.15,;-6.14,-10.74,;-5.3,-9.57,;-6.86,-10.04,;-6.87,-11.55,;-7.81,-12.79,;-5.39,-12.15,;-8.41,-11.54,;-9.19,-12.87,;-9.17,-10.2,)|
Show InChI InChI=1S/C21H33N3O3/c1-20(2,10-16(25)23-15-3-4-15)11-17(26)24-18-13-5-12-6-14(18)9-21(7-12,8-13)19(22)27/h12-15,18H,3-11H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26)/t12?,13?,14?,18-,21-
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n/an/a 10n/an/an/an/an/an/a



Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of 11beta-HSD1 in mouse liver microsome


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101760
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(s1)C1CC1C(=O)NC1=NCCCN1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:21,TLB:33:34:38:32.31.37,THB:35:34:31:36.38.37,35:36:31:34.39.33,33:32:38:34.39.35|
Show InChI InChI=1S/C28H37N5O6S/c34-23(33-26-29-4-1-5-30-26)19-9-18(19)21-2-3-22(40-21)24(35)31-13-20(25(36)37)32-27(38)39-14-28-10-15-6-16(11-28)8-17(7-15)12-28/h2-3,15-20H,1,4-14H2,(H,31,35)(H,32,38)(H,36,37)(H2,29,30,33,34)/t15?,16?,17?,18?,19?,20-,28?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50390702
PNG
(CHEMBL2070230)
Show SMILES CC(C)(C(=O)N1CCC(C1)c1c[nH]c2ncccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O/c1-21(2,15-5-7-16(22)8-6-15)20(26)25-11-9-14(13-25)18-12-24-19-17(18)4-3-10-23-19/h3-8,10,12,14H,9,11,13H2,1-2H3,(H,23,24)
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Merck-Serono S.A.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTR...


Bioorg Med Chem Lett 22: 5909-14 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.070
BindingDB Entry DOI: 10.7270/Q2Z89DH5
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101752
PNG
(3-Benzo[1,3]dioxol-5-yl-3-{[5-(3-guanidino-3-oxo-p...)
Show SMILES OC(=O)CC(NC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)c1ccc2OCOc2c1 |t:17|
Show InChI InChI=1S/C22H24N4O6S/c27-19(26-22-23-8-1-9-24-22)7-4-14-3-6-18(33-14)21(30)25-15(11-20(28)29)13-2-5-16-17(10-13)32-12-31-16/h2-3,5-6,10,15H,1,4,7-9,11-12H2,(H,25,30)(H,28,29)(H2,23,24,26,27)
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n/an/a 10n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50294780
PNG
(CHEMBL560849 | N-Adamantan-2-yl-4-(3-cyclopropyl-[...)
Show SMILES CC(C)(CC(=O)NC1C2CC3CC(C2)CC1C3)Cc1nc(no1)C1CC1 |TLB:13:12:16:9.8.7,13:8:11.12.14:16,THB:7:8:11:14.15.16,7:15:11:9.13.8,6:7:11.12.14:16,(19.12,3.89,;20.22,4.97,;21.3,3.89,;18.88,5.74,;17.55,4.96,;17.55,3.42,;16.21,5.73,;14.93,4.88,;14.92,3.35,;13.52,3,;12.2,3.49,;11,2.21,;12.5,2.63,;13.91,2.07,;12.5,4.22,;13.54,5.45,;12.19,4.98,;21.55,5.75,;22.88,4.98,;24.26,5.69,;25.35,4.61,;24.67,3.24,;23.14,3.46,;26.89,4.61,;28.22,3.83,;28.22,5.37,)|
Show InChI InChI=1S/C21H31N3O2/c1-21(2,11-18-23-20(24-26-18)14-3-4-14)10-17(25)22-19-15-6-12-5-13(8-15)9-16(19)7-12/h12-16,19H,3-11H2,1-2H3,(H,22,25)
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Merck-Serono

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay


Bioorg Med Chem Lett 19: 2674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.140
BindingDB Entry DOI: 10.7270/Q2JQ112H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
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