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Compile Data Set for Download or QSAR

Found 348 hits with Last Name = 'mcinally' and Initial = 't'   
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-V/beta-6


(Homo sapiens (Human))		BDBM50110227
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2ccc(cc2)-c2cccc3ccccc23)c1
Show InChI InChI=1S/C31H32N4O4/c1-21-15-17-33-28(18-21)32-16-5-10-29(36)34-20-30(37)35-27(19-31(38)39)24-13-11-23(12-14-24)26-9-4-7-22-6-2-3-8-25(22)26/h2-4,6-9,11-15,17-18,27H,5,10,16,19-20H2,1H3,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
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n/an/a 0.0400n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta6 (unknown origin) by Merck binding assay

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344999
PNG
(2-(2'-chloro-4'-(N-methylmethylsulfonamido)-5-(tri...)
Show SMILES CN(c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C17H15ClF3NO5S/c1-22(28(2,25)26)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)27-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344993
PNG
(2-(2'-chloro-4'-(methylsulfonyl)-5-(trifluoromethy...)
Show SMILES CS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344996
PNG
(2-(5'-cyano-2'-fluoro-5-(trifluoromethyl)biphenyl-...)
Show SMILES OC(=O)COc1ccc(cc1-c1cc(ccc1F)C#N)C(F)(F)F
Show InChI InChI=1S/C16H9F4NO3/c17-13-3-1-9(7-21)5-11(13)12-6-10(16(18,19)20)2-4-14(12)24-8-15(22)23/h1-6H,8H2,(H,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344995
PNG
(2-(5'-cyano-2'-methyl-5-(trifluoromethyl)biphenyl-...)
Show SMILES Cc1ccc(cc1-c1cc(ccc1OCC(O)=O)C(F)(F)F)C#N
Show InChI InChI=1S/C17H12F3NO3/c1-10-2-3-11(8-21)6-13(10)14-7-12(17(18,19)20)4-5-15(14)24-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344992
PNG
(2-(2'-chloro-4'-(ethylsulfonyl)-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50026419
PNG
(CHEMBL1778628)
Show SMILES OC(=O)COc1ccc(cc1-c1cccc(c1)C#N)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3/c17-16(18,19)12-4-5-14(23-9-15(21)22)13(7-12)11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H,21,22)
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n/an/a<0.400n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344998
PNG
(2-(2'-methyl-4'-(N-methylmethylsulfonamido)-5-(tri...)
Show SMILES CN(c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C18H18F3NO5S/c1-11-8-13(22(2)28(3,25)26)5-6-14(11)15-9-12(18(19,20)21)4-7-16(15)27-10-17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344974
PNG
((R)-2-(3'-cyano-5-(trifluoromethyl)biphenyl-2-ylox...)
Show SMILES C[C@@H](Oc1ccc(cc1-c1cccc(c1)C#N)C(F)(F)F)C(O)=O |r|
Show InChI InChI=1S/C17H12F3NO3/c1-10(16(22)23)24-15-6-5-13(17(18,19)20)8-14(15)12-4-2-3-11(7-12)9-21/h2-8,10H,1H3,(H,22,23)/t10-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344975
PNG
((2R)-2-(2'-chloro-4'-(ethylsulfonyl)-5-(trifluorom...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1O[C@H](C)C(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C18H16ClF3O5S/c1-3-28(25,26)12-5-6-13(15(19)9-12)14-8-11(18(20,21)22)4-7-16(14)27-10(2)17(23)24/h4-10H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344988
PNG
(2-(2',5-dichloro-4'-(methylsulfonyl)biphenyl-2-ylo...)
Show SMILES CS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C15H12Cl2O5S/c1-23(20,21)10-3-4-11(13(17)7-10)12-6-9(16)2-5-14(12)22-8-15(18)19/h2-7H,8H2,1H3,(H,18,19)
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345003
PNG
(2-(4'-(N-methylmethylsulfonamido)-5-(trifluorometh...)
Show SMILES CN(c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C17H16F3NO5S/c1-21(27(2,24)25)13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Mus musculus (mouse))		BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to mouse CRTh2 receptor

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50135425
PNG
(4-{2-(Isoquinoline-5-sulfonylamino)-3-[4-(isoquino...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12
Show InChI InChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonistic activity against P2X7 receptor

Bioorg Med Chem Lett 13: 4047-50 (2003)


BindingDB Entry DOI: 10.7270/Q2J966XJ
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50464126
PNG
(CHEMBL3356154)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)NCC(=O)NC(CC(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N5O4/c20-12-4-11(5-13(21)7-12)15(8-17(28)29)26-16(27)9-24-18(30)10-2-1-3-14(6-10)25-19(22)23/h1-7,15H,8-9H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
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n/an/a 1.10n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin) by Monsanto binding assay

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Rattus norvegicus)		BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to rat CRTh2 receptor

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345007
PNG
(2-(4'-(N,N-diethylsulfamoyl)-5-(trifluoromethyl)bi...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO5S/c1-3-23(4-2)29(26,27)15-8-5-13(6-9-15)16-11-14(19(20,21)22)7-10-17(16)28-12-18(24)25/h5-11H,3-4,12H2,1-2H3,(H,24,25)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344984
PNG
(2-(2',5-dichloro-4'-(ethylsulfonyl)biphenyl-2-ylox...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H14Cl2O5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
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n/an/a 1.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344982
PNG
((2R)-2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluorom...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1O[C@H](C)C(O)=O)C(F)(F)F |r|
Show InChI InChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344994
PNG
(2-(5-chloro-3'-cyanobiphenyl-2-yloxy)acetic acid |...)
Show SMILES OC(=O)COc1ccc(Cl)cc1-c1cccc(c1)C#N
Show InChI InChI=1S/C15H10ClNO3/c16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345001
PNG
((5-Trifluoromethyl-[1,1':2',1'']terphenyl-2-yloxy)...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C21H15F3O3/c22-21(23,24)15-10-11-19(27-13-20(25)26)18(12-15)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-12H,13H2,(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124519
PNG
(5,8-Difluoro-2-furan-2-yl-1,2-dihydro-quinazolin-4...)
Show SMILES NC1=NC(Nc2c(F)ccc(F)c12)c1ccco1 |t:1|
Show InChI InChI=1S/C12H9F2N3O/c13-6-3-4-7(14)10-9(6)11(15)17-12(16-10)8-2-1-5-18-8/h1-5,12,16H,(H2,15,17)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344997
PNG
(2-(2'-chloro-5-fluoro-4'-(N-methylmethylsulfonamid...)
Show SMILES CN(c1ccc(c(Cl)c1)-c1cc(F)ccc1OCC(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C16H15ClFNO5S/c1-19(25(2,22)23)11-4-5-12(14(17)8-11)13-7-10(18)3-6-15(13)24-9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344978
PNG
(3-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1CCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O4S/c1-3-27(25,26)15-7-8-16(12(2)10-15)17-11-14(19(20,21)22)6-4-13(17)5-9-18(23)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,23,24)
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344985
PNG
(2-(5-chloro-4'-(ethylsulfonyl)-2'-methylbiphenyl-2...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
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n/an/a 4.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344986
PNG
(2-(5-chloro-4'-(ethylsulfonyl)-2'-fluorobiphenyl-2...)
Show SMILES CCS(=O)(=O)c1ccc(c(F)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H14ClFO5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345008
PNG
(2-(4'-(ethylthio)-5-(trifluoromethyl)biphenyl-2-yl...)
Show SMILES CCSc1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
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n/an/a 8.90n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344994
PNG
(2-(5-chloro-3'-cyanobiphenyl-2-yloxy)acetic acid |...)
Show SMILES OC(=O)COc1ccc(Cl)cc1-c1cccc(c1)C#N
Show InChI InChI=1S/C15H10ClNO3/c16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum...

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345000
PNG
(2-(2'-butoxy-5-(trifluoromethyl)biphenyl-2-yloxy)a...)
Show SMILES CCCCOc1ccccc1-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O4/c1-2-3-10-25-16-7-5-4-6-14(16)15-11-13(19(20,21)22)8-9-17(15)26-12-18(23)24/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50497634
PNG
(CHEMBL3356184)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2OCOc2c1
Show InChI InChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50497612
PNG
(CHEMBL3356160)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 16n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497634
PNG
(CHEMBL3356184)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1ccc2OCOc2c1
Show InChI InChI=1S/C23H27N3O5/c27-21(6-2-1-5-17-9-7-15-4-3-11-24-23(15)25-17)26-18(13-22(28)29)16-8-10-19-20(12-16)31-14-30-19/h7-10,12,18H,1-6,11,13-14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 16n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344989
PNG
(2-(5-chloro-4'-(ethylsulfonyl)biphenyl-2-yloxy)ace...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H15ClO5S/c1-2-23(20,21)13-6-3-11(4-7-13)14-9-12(17)5-8-15(14)22-10-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124537
PNG
(2-Cyclobutyl-5-fluoro-1,2-dihydro-quinazolin-4-yla...)
Show SMILES NC1=NC(Nc2cccc(F)c12)C1CCC1 |t:1|
Show InChI InChI=1S/C12H14FN3/c13-8-5-2-6-9-10(8)11(14)16-12(15-9)7-3-1-4-7/h2,5-7,12,15H,1,3-4H2,(H2,14,16)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50497618
PNG
(CHEMBL3356158)
Show SMILES Cc1ccccc1C(CC(O)=O)NC(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C23H29N3O3/c1-16-7-2-4-10-19(16)20(15-22(28)29)26-21(27)11-5-3-9-18-13-12-17-8-6-14-24-23(17)25-18/h2,4,7,10,12-13,20H,3,5-6,8-9,11,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 20n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497612
PNG
(CHEMBL3356160)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 23n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin) by Merck binding assay

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50497608
PNG
(CHEMBL3356161)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(Cl)c1
Show InChI InChI=1S/C22H26ClN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 25n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta5 (unknown origin)-mediated K562 cell adhesion to vitronectin coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50464126
PNG
(CHEMBL3356154)
Show SMILES NC(=N)Nc1cccc(c1)C(=O)NCC(=O)NC(CC(O)=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N5O4/c20-12-4-11(5-13(21)7-12)15(8-17(28)29)26-16(27)9-24-18(30)10-2-1-3-14(6-10)25-19(22)23/h1-7,15H,8-9H2,(H,24,30)(H,26,27)(H,28,29)(H4,22,23,25)
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n/an/a 25n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497606
PNG
(CHEMBL3356166)
Show SMILES COc1ccc(cc1)C(CC(O)=O)NC(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C23H29N3O4/c1-30-19-12-9-16(10-13-19)20(15-22(28)29)26-21(27)7-3-2-6-18-11-8-17-5-4-14-24-23(17)25-18/h8-13,20H,2-7,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 25n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124531
PNG
(4-[4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2cccc(F)c12 |t:1|
Show InChI InChI=1S/C20H18FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-11H2,(H2,23,25)
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n/an/a 27n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 2


(Homo sapiens (Human))		BDBM50221044
PNG
(CHEMBL309253)
Show SMILES Sc1nc(nn1Cc1cccc(Cl)c1)-c1ccccc1Cl
Show InChI InChI=1S/C15H11Cl2N3S/c16-11-5-3-4-10(8-11)9-20-15(21)18-14(19-20)12-6-1-2-7-13(12)17/h1-8H,9H2,(H,18,19,21)
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n/an/a<28n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]IL8 to human recombinant CXC chemokine receptor 2 (CXCR2) expressed in HEK 293 membranes

Bioorg Med Chem Lett 13: 2625-8 (2003)


BindingDB Entry DOI: 10.7270/Q2B56J5K
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 29n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum...

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497612
PNG
(CHEMBL3356160)
Show SMILES OC(=O)CC(NC(=O)CCCCc1ccc2CCCNc2n1)c1cccc(F)c1
Show InChI InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 32n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124521
PNG
(CHEMBL174290 | ethyl 4'-amino-5'-fluorospiro[hexah...)
Show SMILES CCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:22|
Show InChI InChI=1S/C15H19FN4O2/c1-2-22-14(21)20-8-6-15(7-9-20)18-11-5-3-4-10(16)12(11)13(17)19-15/h3-5,18H,2,6-9H2,1H3,(H2,17,19)
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))		BDBM50345009
PNG
(2-(4'-(methylsulfonyl)-5-(trifluoromethyl)biphenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H13F3O5S/c1-25(22,23)12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)24-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
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n/an/a 36n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay

Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124535
PNG
(1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(nc2)C#N)Nc2c(F)ccc(F)c12 |t:1|
Show InChI InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
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n/an/a 37n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50124533
PNG
(2-methylsulfanylethyl 4'-amino-5'-fluorospiro[hexa...)
Show SMILES CSCCOC(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2 |c:24|
Show InChI InChI=1S/C16H21FN4O2S/c1-24-10-9-23-15(22)21-7-5-16(6-8-21)19-12-4-2-3-11(17)13(12)14(18)20-16/h2-4,19H,5-10H2,1H3,(H2,18,20)
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n/an/a 39n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase

J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497624
PNG
(CHEMBL3356165)
Show SMILES Cc1ccc(cc1)C(CC(O)=O)NC(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C23H29N3O3/c1-16-8-10-17(11-9-16)20(15-22(28)29)26-21(27)7-3-2-6-19-13-12-18-5-4-14-24-23(18)25-19/h8-13,20H,2-7,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 40n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50497605
PNG
(CHEMBL3356163)
Show SMILES COc1cccc(c1)C(CC(O)=O)NC(=O)CCCCc1ccc2CCCNc2n1
Show InChI InChI=1S/C23H29N3O4/c1-30-19-9-4-6-17(14-19)20(15-22(28)29)26-21(27)10-3-2-8-18-12-11-16-7-5-13-24-23(16)25-18/h4,6,9,11-12,14,20H,2-3,5,7-8,10,13,15H2,1H3,(H,24,25)(H,26,27)(H,28,29)
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n/an/a 40n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of integrin alphavbeta3 (unknown origin)-mediated K562 cell adhesion to LAPb1 coated surface by fluorescence analysis

ACS Med Chem Lett 5: 1207-12 (2014)


Article DOI: 10.1021/ml5002079
BindingDB Entry DOI: 10.7270/Q2K07781
More data for this
Ligand-Target Pair
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