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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'griggs' and Initial = 'dw'   
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/ITGB5


(Homo sapiens (Human))
BDBM279567
PNG
((3S)-3-(3-bromo-5-chloro-phenyl)-3-[[2-[[5-[(5-hyd...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:33|
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n/an/a 0.100n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279572
PNG
((3S)-3-[3-bromo-5-fluoro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(F)cc(Br)c2)=NC1 |r,c:34|
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n/an/a 0.100n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|
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n/an/a 0.100n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279560
PNG
((3S)-3-(3,5-dibromophenyl)-3-(2-(3-hydroxy-5-((5-h...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:34|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279566
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl]3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:36|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279565
PNG
((3S)-3-[3-bromo-5-chloro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:34|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279562
PNG
((3S)-3-[3-chloro-5-(difluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1 |r,c:36|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|
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n/an/a 0.200n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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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n/an/a 0.200n/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
ITGAV/ITGB3


(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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n/an/a 0.200n/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
ITGAV/ITGB3


(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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n/an/a 0.300n/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
ITGAV/ITGB3


(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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n/an/a 0.300n/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
ITGAV/ITGB3


(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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n/an/a 0.300n/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
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279576
PNG
((3S)-3-(3-bromo-5-(trifluoromethoxy)phenyl)-3-(2-(...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(OC(F)(F)F)c2)=NC1 |r,c:38|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279575
PNG
((3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(OC(F)(F)F)c2)=NC1 |r,c:38|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279574
PNG
((3S)-3-[3,5-dichloro-phenyl)-3-(2-(3-hydroxy-5-((5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Cl)c2)=NC1 |r,c:34|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279561
PNG
((3S)-3-(3-bromo-5-(trifluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:37|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279569
PNG
((3S)-3-[3,5-bis(trifluoromethyl)phenyl)-3-(2-(3-hy...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)=NC1 |r,c:40|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279569
PNG
((3S)-3-[3,5-bis(trifluoromethyl)phenyl)-3-(2-(3-hy...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)=NC1 |r,c:40|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279568
PNG
((3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:36|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279568
PNG
((3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:36|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279568
PNG
((3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:36|
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Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM279568
PNG
((3S)-3-[3-bromo-5-(trifluoromethyl)phenyl]-3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:36|
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UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279566
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl]3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:36|
PDB

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UniChem
US Patent
n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279562
PNG
((3S)-3-[3-chloro-5-(difluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1 |r,c:36|
PDB

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UniChem
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279570
PNG
((3S)-3-[3-bromo-5-methyl-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES Cc1cc(Br)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:28|
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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279560
PNG
((3S)-3-(3,5-dibromophenyl)-3-(2-(3-hydroxy-5-((5-h...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:34|
PDB

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n/an/a 0.300n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGA8/ITGB1


(Homo sapiens (Human))
BDBM279573
PNG
((3S)-3-(3,5-dibromophenyl)-3-[[2-[[5-[(5-hydroxy-1...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:33|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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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n/an/a 0.400n/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
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279572
PNG
((3S)-3-[3-bromo-5-fluoro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(F)cc(Br)c2)=NC1 |r,c:34|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB1


(Homo sapiens (Human))
BDBM279570
PNG
((3S)-3-[3-bromo-5-methyl-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES Cc1cc(Br)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:28|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279566
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl]3-[[2-[...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:36|
PDB

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UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279563
PNG
((3S)-3-[3-bromo-5-(difluoromethyl)phenyl)-3-(2-(3-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)F)=NC1 |r,c:36|
PDB

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UniChem
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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279563
PNG
((3S)-3-[3-bromo-5-(difluoromethyl)phenyl)-3-(2-(3-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)F)=NC1 |r,c:36|
PDB

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UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279563
PNG
((3S)-3-[3-bromo-5-(difluoromethyl)phenyl)-3-(2-(3-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)F)=NC1 |r,c:36|
PDB
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KEGG

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UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279567
PNG
((3S)-3-(3-bromo-5-chloro-phenyl)-3-[[2-[[5-[(5-hyd...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:33|
PDB

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UniChem
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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279562
PNG
((3S)-3-[3-chloro-5-(difluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1 |r,c:36|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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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n/an/a 0.400n/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
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279567
PNG
((3S)-3-(3-bromo-5-chloro-phenyl)-3-[[2-[[5-[(5-hyd...)
Show SMILES OC1CNC(Nc2cncc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:33|
PDB

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UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279561
PNG
((3S)-3-(3-bromo-5-(trifluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:37|
PDB
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KEGG

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UniChem
US Patent
n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279571
PNG
((3S)-3-[3-chloro-5-methyl-phenyl)-3-(2-(3-hydroxy-...)
Show SMILES Cc1cc(Cl)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:28|
PDB
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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279560
PNG
((3S)-3-(3,5-dibromophenyl)-3-(2-(3-hydroxy-5-((5-h...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(Br)c2)=NC1 |r,c:34|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279565
PNG
((3S)-3-[3-bromo-5-chloro-phenyl)-3-(2-(3-hydroxy-5...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(Br)c2)=NC1 |r,c:34|
PDB

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n/an/a 0.400n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGA8/ITGB1


(Homo sapiens (Human))
BDBM279575
PNG
((3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(OC(F)(F)F)c2)=NC1 |r,c:38|
PDB

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n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM279575
PNG
((3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl)-3-(2-...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(OC(F)(F)F)c2)=NC1 |r,c:38|
PDB

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n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB8


(Homo sapiens (Human))
BDBM279561
PNG
((3S)-3-(3-bromo-5-(trifluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Br)cc(c2)C(F)(F)F)=NC1 |r,c:37|
PDB

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n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM279562
PNG
((3S)-3-[3-chloro-5-(difluoromethyl)phenyl)-3-(2-(3...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)F)=NC1 |r,c:36|
PDB

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n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM279564
PNG
((3S)-3-[3-chloro-5-(trifluoromethyl)phenyl)-3-(2-(...)
Show SMILES OC1CNC(Nc2cc(O)cc(c2)C(=O)NCC(=O)N[C@@H](CC(O)=O)c2cc(Cl)cc(c2)C(F)(F)F)=NC1 |r,c:37|
PDB
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n/an/a 0.5n/an/an/an/a7.425



Saint Louis University

US Patent




US Patent US10035778 (2018)


BindingDB Entry DOI: 10.7270/Q24M96KK
More data for this
Ligand-Target Pair
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