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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 502.5
BDBM19063
Wt: 543.4
BDBM19066
Wt: 524.5
BDBM19068
Wt: 474.5
BDBM19053
Wt: 489.5
BDBM19057
Wt: 558.6
BDBM50199195
Wt: 544.6
BDBM50199337
Wt: 474.5
BDBM300914
Wt: 488.5
BDBM300915
Wt: 502.5
BDBM300916
Wt: 516.5
BDBM300917
Wt: 530.5
BDBM300918
Wt: 516.6
BDBM300920
Wt: 530.6
BDBM300922
Wt: 558.6
BDBM300935
Displayed 1 to 15 (of 39 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 43 hits in this display   
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
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a 0.630n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incub...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300918
PNG
(US10131658, Compound 5)
Show SMILES NC(=N)NCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H30N6O6S/c25-24(26)27-13-12-21(31)28-17-10-8-16(9-11-17)15-19(23(33)34)29-22(32)20-7-4-14-30(20)37(35,36)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,31)(H,29,32)(H,33,34)(H4,25,26,27)/t19-,20-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM50199337
PNG
(CHEMBL3962660 | US10131658, Compound 6)
Show SMILES NC(=N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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PubMed
n/an/a 15n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 17n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 23n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a 29n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/a 50n/an/an/an/a7.437



University of Pennsylvania



Assay Description
Flat bottom microtiter plates (96-well) were coated with soluble type I collagen. Unoccupied protein binding sites on the wells were blocked with bov...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 102n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a 138n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha2beta1


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/a 177n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300916
PNG
(US10131658, Compound 3)
Show SMILES NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C24H30N4O6S/c25-14-4-9-22(29)26-18-12-10-17(11-13-18)16-20(24(31)32)27-23(30)21-8-5-15-28(21)35(33,34)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16,25H2,(H,26,29)(H,27,30)(H,31,32)/t20-,21-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300917
PNG
(US10131658, Compound 4)
Show SMILES NC(=N)NCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H28N6O6S/c24-23(25)26-14-20(30)27-16-10-8-15(9-11-16)13-18(22(32)33)28-21(31)19-7-4-12-29(19)36(34,35)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14H2,(H,27,30)(H,28,31)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300935
PNG
(US10131658, Compound 93)
Show SMILES NC(=N)NC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H30N6O7S/c26-25(27)30-22(33)13-12-21(32)28-17-10-8-16(9-11-17)15-19(24(35)36)29-23(34)20-7-4-14-31(20)39(37,38)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,28,32)(H,29,34)(H,35,36)(H4,26,27,30,33)/t19-,20-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300915
PNG
(US10131658, Compound 2)
Show SMILES NCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C23H28N4O6S/c24-13-12-21(28)25-17-10-8-16(9-11-17)15-19(23(30)31)26-22(29)20-7-4-14-27(20)34(32,33)18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20H,4,7,12-15,24H2,(H,25,28)(H,26,29)(H,30,31)/t19-,20-/m0/s1
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n/an/a 505n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a 637n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a 770n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a 1.97E+3n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a 2.13E+3n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/a 4.33E+3n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300922
PNG
(US10131658, Compound 9)
Show SMILES NCCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N4O6S/c27-16-6-2-5-11-24(31)28-20-14-12-19(13-15-20)18-22(26(33)34)29-25(32)23-10-7-17-30(23)37(35,36)21-8-3-1-4-9-21/h1,3-4,8-9,12-15,22-23H,2,5-7,10-11,16-18,27H2,(H,28,31)(H,29,32)(H,33,34)/t22-,23-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300920
PNG
(US10131658, Compound 7)
Show SMILES NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C25H32N4O6S/c26-15-5-4-10-23(30)27-19-13-11-18(12-14-19)17-21(25(32)33)28-24(31)22-9-6-16-29(22)36(34,35)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17,26H2,(H,27,30)(H,28,31)(H,32,33)/t21-,22-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM300914
PNG
(US10131658, Compound 1)
Show SMILES NCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H26N4O6S/c23-14-20(27)24-16-10-8-15(9-11-16)13-18(22(29)30)25-21(28)19-7-4-12-26(19)33(31,32)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,24,27)(H,25,28)(H,29,30)/t18-,19-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins...


US Patent US10131658 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphaVbeta3-mediated human SW480 cell adhesion to fibrinogen preincubated for 15 to 30 mins followed by 60 min incubatio...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human wild type integrin alphaVbeta5-mediated human SW480 cell adhesion to vitronectin preincubated for 15 to 30 mins followed by 60 mi...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alphaVbeta8-mediated human SNB19 cell adhesion to recombinant human TGFbeta1 LAP preincubated for 15 to 30 mins followed...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50199195
PNG
(CHEMBL3892042 | US10131658, Compound 8)
Show SMILES NC(=N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,7-8,11-14,21-22H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha5beta1-mediated human SW480 cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubati...


ACS Med Chem Lett 7: 902-907 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00196
BindingDB Entry DOI: 10.7270/Q2XP76X4
More data for this
Ligand-Target Pair
Integrin alpha5beta1


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in acetic acid solution overnight, and the wells were blocked with 1% BSA in HyQ HBSS buffer co...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha1beta1


(Homo sapiens (Human))
BDBM19066
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
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n/an/an/an/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha1beta1


(Homo sapiens (Human))
BDBM19068
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
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n/an/an/an/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha1beta1


(Homo sapiens (Human))
BDBM19053
PNG
((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...)
Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1
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n/an/an/an/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha1beta1


(Homo sapiens (Human))
BDBM19063
PNG
((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O
Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1
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n/an/an/an/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair
Integrin alpha1beta1


(Homo sapiens (Human))
BDBM19057
PNG
((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...)
Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1
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n/an/an/an/an/an/an/an/an/a



University of Pennsylvania



Assay Description
The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...


J Med Chem 50: 5457-62 (2007)


Article DOI: 10.1021/jm070252b
BindingDB Entry DOI: 10.7270/Q2FN14GH
More data for this
Ligand-Target Pair