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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'miller' and Initial = 'lm'   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50264380
PNG
(CHEMBL4078717)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1CCc2nn(CC(O)=O)cc2C1 |r|
Show InChI InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-3189 from integrin alpha2b beta3 receptor in resting human platelet


J Med Chem 60: 3241-3251 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01711
BindingDB Entry DOI: 10.7270/Q29W0HZ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209482
PNG
((3S)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-(2-(3...)
Show SMILES [#6]-c1cc(Cl)cc(-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c2cc(-[#8])cc(c2)\[#7]=[#6]-2\[#7]-[#6]-[#6](-[#8])-[#6]-[#7]-2)c1-[#8]
Show InChI InChI=1S/C23H26ClN5O7/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)29-19(32)10-25-22(36)12-3-14(6-15(30)4-12)28-23-26-8-16(31)9-27-23/h2-6,16,18,30-31,35H,7-10H2,1H3,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t18-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209479
PNG
((beta1S)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O5/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209471
PNG
((3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209459
PNG
((3R)-3-(2-(3-amino-5-(5-hydroxy-1,4,5,6-tetrahydro...)
Show SMILES [#7]-c1cc(cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8])\[#7]=[#6]-1\[#7]-[#6]-[#6](-[#8])-[#6]-[#7]-1
Show InChI InChI=1S/C22H24ClIN6O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-12(25)5-13(2-10)29-22-27-7-14(31)8-28-22/h1-5,14,17,31,35H,6-9,25H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209446
PNG
((3S)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-h...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209441
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cncc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H21BrClFN6O5/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)30-17(31)9-26-20(35)10-1-13(8-25-5-10)29-21-27-6-12(24)7-28-21/h1-3,5,8,12,16,34H,4,6-7,9H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t16-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209461
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209450
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O6/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209456
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O6/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209475
PNG
((3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-h...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209428
PNG
((3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cncc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H21BrClFN6O5/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)30-17(31)9-26-20(35)10-1-13(8-25-5-10)29-21-27-6-12(24)7-28-21/h1-3,5,8,12,16,34H,4,6-7,9H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209486
PNG
((S)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-hydro...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-6-15(20(34)16(24)7-12)17(9-19(32)33)29-18(31)10-27-21(35)11-4-13(8-14(30)5-11)28-22-25-2-1-3-26-22/h4-8,17,30,34H,1-3,9-10H2,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209463
PNG
((beta1S)-3,5-dichloro-b-[[[[3-[(5-hydroxy-1,4,5,6-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209477
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O5/c23-16-6-12(24)5-15(20(16)34)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209448
PNG
((3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-f...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H22Cl2FN5O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209439
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C22H23ClIN5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209488
PNG
((3S)-3-(2-hydroxy-3,5-dimethylphenyl)-3-(2-(3-hydr...)
Show SMILES [#6]-c1cc(-[#6])c(-[#8])c(c1)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](-[#8])-[#6]-[#7]-1
Show InChI InChI=1S/C24H29N5O7/c1-12-3-13(2)22(35)18(4-12)19(8-21(33)34)29-20(32)11-25-23(36)14-5-15(7-16(30)6-14)28-24-26-9-17(31)10-27-24/h3-7,17,19,30-31,35H,8-11H2,1-2H3,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t19-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209425
PNG
((3R)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209489
PNG
((3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-f...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cncc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C21H21Cl2FN6O5/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)30-17(31)9-26-20(35)10-1-13(8-25-5-10)29-21-27-6-12(24)7-28-21/h1-3,5,8,12,16,34H,4,6-7,9H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209460
PNG
((3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H22BrClN6O6/c22-15-3-11(23)2-14(19(15)34)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209481
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C21H22ClIN6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209483
PNG
((beta1R)-3-bromo-5-chloro-b-[[[[3-[(5-fluoro-1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O6/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209431
PNG
((3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(5-f...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H22Cl2FN5O5/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209487
PNG
((3S)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C22H23ClIN5O6/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)29-18(31)10-25-21(35)11-2-1-3-13(4-11)28-22-26-8-14(30)9-27-22/h1-6,14,17,30,34H,7-10H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209438
PNG
((3R)-3-(3,5-dibromo-2-hydroxyphenyl)-3-(2-(3-(5-hy...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cncc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Br)cc(Br)c1-[#8]
Show InChI InChI=1S/C21H22Br2N6O6/c22-11-2-14(19(34)15(23)3-11)16(4-18(32)33)29-17(31)9-25-20(35)10-1-12(6-24-5-10)28-21-26-7-13(30)8-27-21/h1-3,5-6,13,16,30,34H,4,7-9H2,(H,25,35)(H,29,31)(H,32,33)(H2,26,27,28)/t16-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233915
PNG
(CHEMBL4102874)
Show SMILES [Na+].Cc1c(Sc2cccc(C([O-])=O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc12
Show InChI InChI=1S/C28H21ClF2N2O3S/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33/h2-10H,11-14H2,1H3,(H,35,36)/p-1
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n/an/a 2n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209469
PNG
((S)-3-bromo-5-chloro-2-hydroxy-b-[[2-[[[3-hydroxy-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O6/c23-16-7-12(24)6-15(20(16)34)17(9-19(32)33)29-18(31)10-27-21(35)11-4-13(8-14(30)5-11)28-22-25-2-1-3-26-22/h4-8,17,30,34H,1-3,9-10H2,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209453
PNG
((3R)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O5/c23-12-5-15(20(34)16(24)6-12)17(7-19(32)33)30-18(31)10-26-21(35)11-2-1-3-14(4-11)29-22-27-8-13(25)9-28-22/h1-6,13,17,34H,7-10H2,(H,26,35)(H,30,31)(H,32,33)(H2,27,28,29)/t17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209452
PNG
((S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O5/c23-16-9-13(24)8-15(20(16)33)17(10-19(31)32)29-18(30)11-27-21(34)12-3-1-4-14(7-12)28-22-25-5-2-6-26-22/h1,3-4,7-9,17,33H,2,5-6,10-11H2,(H,27,34)(H,29,30)(H,31,32)(H2,25,26,28)/t17-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209457
PNG
((3S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O7/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209449
PNG
((3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 2.80n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 cells using FS-3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 m...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209468
PNG
((3R)-3-(3,5-dibromo-2-hydroxyphenyl)-3-(2-(3-(5-fl...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Br)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H22Br2FN5O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209458
PNG
((beta1R)-3,5-dichloro-b-[[[[3-[(5-hydroxy-1,4,5,6-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209462
PNG
((R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-hydro...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O6/c23-12-6-15(20(34)16(24)7-12)17(9-19(32)33)29-18(31)10-27-21(35)11-4-13(8-14(30)5-11)28-22-25-2-1-3-26-22/h4-8,17,30,34H,1-3,9-10H2,(H,27,35)(H,29,31)(H,32,33)(H2,25,26,28)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209436
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C22H22ClFIN5O6/c23-11-3-15(20(35)16(25)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(24)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209445
PNG
((3R)-3-(2-(3-amino-5-(5-fluoro-1,4,5,6-tetrahydrop...)
Show SMILES [#7]-c1cc(cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8])\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1
Show InChI InChI=1S/C22H23BrClFN6O5/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)31-18(32)9-27-21(36)10-1-13(26)5-14(2-10)30-22-28-7-12(25)8-29-22/h1-5,12,17,35H,6-9,26H2,(H,27,36)(H,31,32)(H,33,34)(H2,28,29,30)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209466
PNG
((3R)-3-(5-chloro-2-hydroxy-3-iodophenyl)-3-(2-(3-h...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(I)c1-[#8]
Show InChI InChI=1S/C22H23ClIN5O7/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209474
PNG
((3R)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Br)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H22BrClFN5O6/c23-11-3-15(20(35)16(24)4-11)17(6-19(33)34)30-18(32)9-26-21(36)10-1-13(5-14(31)2-10)29-22-27-7-12(25)8-28-22/h1-5,12,17,31,35H,6-9H2,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29)/t17-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209424
PNG
((3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-...)
Show SMILES [#8]-[#6]-1-[#6]-[#7]\[#6](-[#7]-[#6]-1)=[#7]\c1cc(-[#8])cc(c1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O7/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)29-18(32)9-25-21(36)10-1-12(5-13(30)2-10)28-22-26-7-14(31)8-27-22/h1-5,14,17,30-31,35H,6-9H2,(H,25,36)(H,29,32)(H,33,34)(H2,26,27,28)/t17-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209473
PNG
((R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-(2-(3-(1,4,...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Cl)c1-[#8]
Show InChI InChI=1S/C22H23Cl2N5O5/c23-13-8-15(20(33)16(24)9-13)17(10-19(31)32)29-18(30)11-27-21(34)12-3-1-4-14(7-12)28-22-25-5-2-6-26-22/h1,3-4,7-9,17,33H,2,5-6,10-11H2,(H,27,34)(H,29,30)(H,31,32)(H2,25,26,28)/t17-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209472
PNG
((R)-3-(3,5-dibromo-2-hydroxyphenyl)-3-(2-(3-(1,4,5...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Br)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23Br2N5O5/c23-13-8-15(20(33)16(24)9-13)17(10-19(31)32)29-18(30)11-27-21(34)12-3-1-4-14(7-12)28-22-25-5-2-6-26-22/h1,3-4,7-9,17,33H,2,5-6,10-11H2,(H,27,34)(H,29,30)(H,31,32)(H2,25,26,28)/t17-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209467
PNG
((S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]C(F)(F)[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H21BrClF2N5O6/c23-15-4-11(24)3-14(19(15)36)16(6-18(34)35)31-17(33)7-27-20(37)10-1-12(5-13(32)2-10)30-21-28-8-22(25,26)9-29-21/h1-5,16,32,36H,6-9H2,(H,27,37)(H,31,33)(H,34,35)(H2,28,29,30)/t16-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209442
PNG
((R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]C(F)(F)[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H21BrClF2N5O6/c23-15-4-11(24)3-14(19(15)36)16(6-18(34)35)31-17(33)7-27-20(37)10-1-12(5-13(32)2-10)30-21-28-8-22(25,26)9-29-21/h1-5,16,32,36H,6-9H2,(H,27,37)(H,31,33)(H,34,35)(H2,28,29,30)/t16-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209451
PNG
((beta1R)-3,5-dibromo-b-[[[[3-[(5-fluoro-1,4,5,6-te...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Br)cc(Br)c1
Show InChI InChI=1S/C22H22Br2FN5O5/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)30-19(32)10-26-21(35)12-3-16(6-17(31)4-12)29-22-27-8-15(25)9-28-22/h1-6,15,18,31H,7-10H2,(H,26,35)(H,30,32)(H,33,34)(H2,27,28,29)/t18-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209485
PNG
((3R)-3-(3-bromo-5-chlorophenyl)-3-(2-(3-(5-fluoro-...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cc(-[#8])cc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6](F)-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1
Show InChI InChI=1S/C22H22BrClFN5O5/c23-13-1-11(2-14(24)5-13)18(7-20(33)34)30-19(32)10-26-21(35)12-3-16(6-17(31)4-12)29-22-27-8-15(25)9-28-22/h1-6,15,18,31H,7-10H2,(H,26,35)(H,30,32)(H,33,34)(H2,27,28,29)/t18-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))
BDBM50209443
PNG
((R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-(2-(3-(...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#6]-[#7]-1)-c1cc(Cl)cc(Br)c1-[#8]
Show InChI InChI=1S/C22H23BrClN5O5/c23-16-9-13(24)8-15(20(16)33)17(10-19(31)32)29-18(30)11-27-21(34)12-3-1-4-14(7-12)28-22-25-5-2-6-26-22/h1,3-4,7-9,17,33H,2,5-6,10-11H2,(H,27,34)(H,29,30)(H,31,32)(H2,25,26,28)/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells


Bioorg Med Chem 15: 3783-800 (2007)


Article DOI: 10.1016/j.bmc.2007.03.034
BindingDB Entry DOI: 10.7270/Q25Q4VR4
More data for this
Ligand-Target Pair
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