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Compile Data Set for Download or QSAR

Found 343 hits with Last Name = 'hölzemann' and Initial = 'g'   
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



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100173
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H19ClN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
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n/an/a 0.100n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50110228
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2cccc(OC(F)(F)F)c2)c1
Show InChI InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
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n/an/a 0.150n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100159
PNG
(3-{N-[N'-(5-(4-Methylpyridin-2-ylamino)pentanoyl)h...)
Show SMILES OC(=O)CC(NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H24ClN5O4/c21-15-9-7-14(8-10-15)16(13-19(28)29)24-20(30)26-25-18(27)6-2-4-12-23-17-5-1-3-11-22-17/h1,3,5,7-11,16H,2,4,6,12-13H2,(H,22,23)(H,25,27)(H,28,29)(H2,24,26,30)
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n/an/a 0.300n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50110236
PNG
(3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-...)
Show SMILES Cc1ccnc(NCCCCC(=O)NCC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-13-21(30)28-18(12-22(31)32)15-9-16(23)11-17(24)10-15/h5,7-11,18H,2-4,6,12-13H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 0.400n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110232
PNG
(3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentan...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
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n/an/a 0.450n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50079440
PNG
(CHEMBL103214 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22+/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen

J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100138
PNG
(CHEMBL59076 | [14-Benzyl-8-(3-guanidino-propyl)-11...)
Show SMILES CC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(Cc2ccccc2)N(C)C1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-26(42)35(3)19(12-16-8-5-4-6-9-16)25(41)33-18(13-21(37)38)23(39)31-14-20(36)32-17(24(40)34-22)10-7-11-30-27(28)29/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50110232
PNG
(3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentan...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-19-26(33)31-23(18-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100161
PNG
(3-Biphenyl-4-yl-5-[N'-(3-guanidino-benzoyl)-hydraz...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H25N5O4/c26-25(27)28-21-8-4-7-19(13-21)24(34)30-29-22(31)14-20(15-23(32)33)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-13,20H,14-15H2,(H,29,31)(H,30,34)(H,32,33)(H4,26,27,28)
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n/an/a 0.700n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100137
PNG
(3-({[2-(3-{[(E)-amino(imino)methyl]amino}benzoyl)h...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1ccccc1
Show InChI InChI=1S/C18H20N6O4/c19-17(20)21-13-8-4-7-12(9-13)16(27)23-24-18(28)22-14(10-15(25)26)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,23,27)(H,25,26)(H4,19,20,21)(H2,22,24,28)
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n/an/a 0.800n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100153
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#6]-[#8]-c1ccc(cc1)-[#6](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#7]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C19H22N6O5/c1-30-14-7-5-11(6-8-14)15(10-16(26)27)23-19(29)25-24-17(28)12-3-2-4-13(9-12)22-18(20)21/h2-9,15H,10H2,1H3,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
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n/an/a 0.900n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100157
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H18Cl2N6O4/c19-11-4-10(5-12(20)7-11)14(8-15(27)28)24-18(30)26-25-16(29)9-2-1-3-13(6-9)23-17(21)22/h1-7,14H,8H2,(H,25,29)(H,27,28)(H4,21,22,23)(H2,24,26,30)
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Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100171
PNG
(5-[N'-(3-Guanidino-benzoyl)-hydrazino]-3-(4-methox...)
Show SMILES [#6]-[#8]-c1ccc(cc1)-[#6](-[#6]-[#6](-[#8])=O)-[#6]-[#6](=O)-[#7]-[#7]-[#6](=O)-c1cccc(c1)\[#7]=[#6](/[#7])-[#7]
Show InChI InChI=1S/C20H23N5O5/c1-30-16-7-5-12(6-8-16)14(11-18(27)28)10-17(26)24-25-19(29)13-3-2-4-15(9-13)23-20(21)22/h2-9,14H,10-11H2,1H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)
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Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100162
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C18H19BrN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
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Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50318884
PNG
(CHEMBL1084546 | CHEMBL2430359 | N-methyl-N-(3-((2-...)
Show SMILES CN(c1ncccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 1.5n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Competitive binding affinity to FAK kinase domain (410 to 689) (unknown origin) assessed as phosphorylation of p(Glu/Tyr) in presence of ATP

Bioorg Med Chem Lett 23: 5401-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.050
BindingDB Entry DOI: 10.7270/Q2891782
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50110229
PNG
(3-({[2-(5-(4-methyl-pyridin-2-ylamino)-pentanoyl)h...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32)
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n/an/a 1.70n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100152
PNG
(CHEMBL59569 | [14-Benzyl-8-(3-guanidino-propyl)-11...)
Show SMILES CC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(Cc2ccccc2)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)33-17(11-15-7-4-3-5-8-15)24(40)32-18(12-20(36)37)22(38)30-13-19(35)31-16(23(39)34-21)9-6-10-29-26(27)28/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,40)(H,33,41)(H,34,39)(H,36,37)(H4,27,28,29)
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n/an/a 2n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100176
PNG
(3-(4-Bromo-phenyl)-5-[N'-(3-guanidino-benzoyl)-hyd...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C19H20BrN5O4/c20-14-6-4-11(5-7-14)13(10-17(27)28)9-16(26)24-25-18(29)12-2-1-3-15(8-12)23-19(21)22/h1-8,13H,9-10H2,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)
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n/an/a 2n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100168
PNG
(3-(4-Chloro-phenyl)-5-[N'-(3-guanidino-benzoyl)-hy...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClN5O4/c20-14-6-4-11(5-7-14)13(10-17(27)28)9-16(26)24-25-18(29)12-2-1-3-15(8-12)23-19(21)22/h1-8,13H,9-10H2,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)
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n/an/a 2n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100160
PNG
(3-(3,5-Dichloro-phenyl)-5-[N'-(3-guanidino-benzoyl...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C19H19Cl2N5O4/c20-13-4-11(5-14(21)9-13)12(8-17(28)29)7-16(27)25-26-18(30)10-2-1-3-15(6-10)24-19(22)23/h1-6,9,12H,7-8H2,(H,25,27)(H,26,30)(H,28,29)(H4,22,23,24)
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n/an/a 2n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50079444
PNG
(CHEMBL317887 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18+,21+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen

J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100147
PNG
(3-Biphenyl-4-yl-5-{N'-[5-(4-methyl-pyridin-2-ylami...)
Show SMILES OC(=O)CC(CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H30N4O4/c32-25(11-5-7-17-29-24-10-4-6-16-28-24)30-31-26(33)18-23(19-27(34)35)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23H,5,7,11,17-19H2,(H,28,29)(H,30,32)(H,31,33)(H,34,35)
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n/an/a 3n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110235
PNG
(CHEMBL9394 | [8-Benzyl-14-(3-guanidino-propyl)-11-...)
Show SMILES CC(C)[C@H]1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16?,17?,19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110233
PNG
(CHEMBL267155 | [8-Benzyl-14-(3-guanidino-propyl)-1...)
Show SMILES CC(C)C1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H37N9O7/c1-13(2)19-23(40)29-15(9-6-10-28-24(26)27)22(39)33-34-25(41)31-17(12-18(35)36)20(37)30-16(21(38)32-19)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-17,19H,6,9-12H2,1-2H3,(H,29,40)(H,30,37)(H,32,38)(H,33,39)(H,35,36)(H4,26,27,28)(H2,31,34,41)/t15?,16-,17?,19?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110230
PNG
(CHEMBL428161 | [5-Benzyl-11-(3-guanidino-propyl)-8...)
Show SMILES CC(C)C1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17?,18?,19-,22?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100158
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(-[#8]C(F)(F)F)cc1
Show InChI InChI=1S/C19H19F3N6O5/c20-19(21,22)33-13-6-4-10(5-7-13)14(9-15(29)30)26-18(32)28-27-16(31)11-2-1-3-12(8-11)25-17(23)24/h1-8,14H,9H2,(H,27,31)(H,29,30)(H4,23,24,25)(H2,26,28,32)
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n/an/a 3n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100174
PNG
(3-Biphenyl-4-yl-4-{N'-[5-(4-methyl-pyridin-2-ylami...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-5-9-26(33)31-32-27(34)18-24(19-28(35)36)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,24H,5-6,9,15,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
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n/an/a 3n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100174
PNG
(3-Biphenyl-4-yl-4-{N'-[5-(4-methyl-pyridin-2-ylami...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2ccc(cc2)-c2ccccc2)c1
Show InChI InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-5-9-26(33)31-32-27(34)18-24(19-28(35)36)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,24H,5-6,9,15,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
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n/an/a 4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-6


(Homo sapiens (Human))		BDBM50110231
PNG
(3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-but...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
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n/an/a 4n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100154
PNG
(3-(4-Fluoro-phenyl)-5-[N'-(3-guanidino-benzoyl)-hy...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C19H20FN5O4/c20-14-6-4-11(5-7-14)13(10-17(27)28)9-16(26)24-25-18(29)12-2-1-3-15(8-12)23-19(21)22/h1-8,13H,9-10H2,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50079443
PNG
(CHEMBL431829 | [(2R,5R,8R,11S)-5-Benzyl-11-(3-guan...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-26(42)35(3)19(10-7-11-30-27(28)29)25(41)31-14-20(36)32-18(13-21(37)38)23(39)33-17(24(40)34-22)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,41)(H,32,36)(H,33,39)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen

J Med Chem 42: 3033-40 (1999)


Article DOI: 10.1021/jm970832g
BindingDB Entry DOI: 10.7270/Q2CN733T
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100166
PNG
(5-[N'-(3-Acetimidoylamino-benzoyl)-hydrazino]-3-(3...)
Show SMILES CC(N)=Nc1cccc(c1)C(=O)NNC(=O)CC(CC(O)=O)c1cc(Cl)cc(Cl)c1 |w:3.3|
Show InChI InChI=1S/C20H20Cl2N4O4/c1-11(23)24-17-4-2-3-12(7-17)20(30)26-25-18(27)8-14(9-19(28)29)13-5-15(21)10-16(22)6-13/h2-7,10,14H,8-9H2,1H3,(H2,23,24)(H,25,27)(H,26,30)(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100143
PNG
(CHEMBL294603 | [11-Benzyl-5-(3-guanidino-propyl)-8...)
Show SMILES CC(C)C1NC(=O)C(CCCNC(N)=N)NC(=O)NNC(=O)C(CC(O)=O)NC(=O)C(Cc2ccccc2)N(C)C1=O
Show InChI InChI=1S/C26H39N9O7/c1-14(2)20-24(41)35(3)18(12-15-8-5-4-6-9-15)23(40)30-17(13-19(36)37)22(39)33-34-26(42)31-16(21(38)32-20)10-7-11-29-25(27)28/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3,(H,30,40)(H,32,38)(H,33,39)(H,36,37)(H4,27,28,29)(H2,31,34,42)
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n/an/a 6n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110237
PNG
(3-(3,5-Dichloro-phenyl)-4-{N'-[5-(4-methyl-pyridin...)
Show SMILES Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(O)=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H26Cl2N4O4/c1-14-5-7-26-19(8-14)25-6-3-2-4-20(29)27-28-21(30)11-16(12-22(31)32)15-9-17(23)13-18(24)10-15/h5,7-10,13,16H,2-4,6,11-12H2,1H3,(H,25,26)(H,27,29)(H,28,30)(H,31,32)
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n/an/a 6n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100139
PNG
(3-(4-Bromo-phenyl)-5-{N'-[5-(4-methyl-pyridin-2-yl...)
Show SMILES OC(=O)CC(CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H25BrN4O4/c22-17-9-7-15(8-10-17)16(14-21(29)30)13-20(28)26-25-19(27)6-2-4-12-24-18-5-1-3-11-23-18/h1,3,5,7-11,16H,2,4,6,12-14H2,(H,23,24)(H,25,27)(H,26,28)(H,29,30)
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n/an/a 6n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100155
PNG
(3-{N-[N'-(5-guanidinobenzoyl)hydrazino]carbonyl}-a...)
Show SMILES [#7]\[#6](-[#7])=[#7]\c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#7]-[#6](-[#6]-[#6](-[#8])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C18H19FN6O4/c19-12-6-4-10(5-7-12)14(9-15(26)27)23-18(29)25-24-16(28)11-2-1-3-13(8-11)22-17(20)21/h1-8,14H,9H2,(H,24,28)(H,26,27)(H4,20,21,22)(H2,23,25,29)
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n/an/a 6n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100179
PNG
(3-{N-[N'-(5-(4-Methylpyridin-2-ylamino)pentanoyl)h...)
Show SMILES OC(=O)CC(NC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H24BrN5O4/c21-15-9-7-14(8-10-15)16(13-19(28)29)24-20(30)26-25-18(27)6-2-4-12-23-17-5-1-3-11-22-17/h1,3,5,7-11,16H,2,4,6,12-13H2,(H,22,23)(H,25,27)(H,28,29)(H2,24,26,30)
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n/an/a 7n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100156
PNG
(5-{N'-[5-(4-Methyl-pyridin-2-ylamino)-pentanoyl]-h...)
Show SMILES OC(=O)CC(CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccccc1
Show InChI InChI=1S/C21H26N4O4/c26-19(11-5-7-13-23-18-10-4-6-12-22-18)24-25-20(27)14-17(15-21(28)29)16-8-2-1-3-9-16/h1-4,6,8-10,12,17H,5,7,11,13-15H2,(H,22,23)(H,24,26)(H,25,27)(H,28,29)
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n/an/a 7n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(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 8n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100167
PNG
(3-(3,5-Dichloro-phenyl)-5-{N'-[5-(4-methyl-pyridin...)
Show SMILES OC(=O)CC(CC(=O)NNC(=O)CCCCNc1ccccn1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H24Cl2N4O4/c22-16-9-14(10-17(23)13-16)15(12-21(30)31)11-20(29)27-26-19(28)6-2-4-8-25-18-5-1-3-7-24-18/h1,3,5,7,9-10,13,15H,2,4,6,8,11-12H2,(H,24,25)(H,26,28)(H,27,29)(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110234
PNG
(CHEMBL9522 | [8-Benzyl-14-(3-guanidino-propyl)-11-...)
Show SMILES CC(C)C1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)NNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C26H39N9O7/c1-14(2)20-23(40)30-16(10-7-11-29-25(27)28)22(39)33-34-26(42)32-17(13-19(36)37)21(38)31-18(24(41)35(20)3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3,(H,30,40)(H,31,38)(H,33,39)(H,36,37)(H4,27,28,29)(H2,32,34,42)/t16?,17?,18-,20?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110231
PNG
(3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-but...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
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n/an/a 13n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110228
PNG
(3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]...)
Show SMILES Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(O)=O)c2cccc(OC(F)(F)F)c2)c1
Show InChI InChI=1S/C22H25F3N4O5/c1-14-7-9-27-18(10-14)26-8-3-6-19(30)28-13-20(31)29-17(12-21(32)33)15-4-2-5-16(11-15)34-22(23,24)25/h2,4-5,7,9-11,17H,3,6,8,12-13H2,1H3,(H,26,27)(H,28,30)(H,29,31)(H,32,33)
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n/an/a 14n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100175
PNG
(3-(4-Chloro-phenyl)-5-{N'-[5-(4-methyl-pyridin-2-y...)
Show SMILES OC(=O)CC(CC(=O)NNC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN4O4/c22-17-9-7-15(8-10-17)16(14-21(29)30)13-20(28)26-25-19(27)6-2-4-12-24-18-5-1-3-11-23-18/h1,3,5,7-11,16H,2,4,6,12-14H2,(H,23,24)(H,25,27)(H,26,28)(H,29,30)
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n/an/a 15n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100164
PNG
(5-[N'-(3-Guanidino-benzoyl)-hydrazino]-5-oxo-3-phe...)
Show SMILES [#7]\[#6](-[#7])=[#7]/c1cccc(c1)-[#6](=O)-[#7]-[#7]-[#6](=O)-[#6]-[#6](-[#6]-[#6](-[#8])=O)-c1ccccc1
Show InChI InChI=1S/C19H21N5O4/c20-19(21)22-15-8-4-7-13(9-15)18(28)24-23-16(25)10-14(11-17(26)27)12-5-2-1-3-6-12/h1-9,14H,10-11H2,(H,23,25)(H,24,28)(H,26,27)(H4,20,21,22)
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n/an/a 15n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100170
PNG
(3-(4-Methoxy-phenyl)-5-{N'-[5-(4-methyl-pyridin-2-...)
Show SMILES COc1ccc(cc1)C(CC(O)=O)CC(=O)NNC(=O)CCCCNc1ccccn1
Show InChI InChI=1S/C22H28N4O5/c1-31-18-10-8-16(9-11-18)17(15-22(29)30)14-21(28)26-25-20(27)7-3-5-13-24-19-6-2-4-12-23-19/h2,4,6,8-12,17H,3,5,7,13-15H2,1H3,(H,23,24)(H,25,27)(H,26,28)(H,29,30)
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n/an/a 22n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50100148
PNG
(5-[N'-(3-Acetimidoylamino-benzoyl)-hydrazino]-5-ox...)
Show SMILES CC(N)=Nc1cccc(c1)C(=O)NNC(=O)CC(CC(O)=O)c1ccccc1 |w:3.3|
Show InChI InChI=1S/C20H22N4O4/c1-13(21)22-17-9-5-8-15(10-17)20(28)24-23-18(25)11-16(12-19(26)27)14-6-3-2-4-7-14/h2-10,16H,11-12H2,1H3,(H2,21,22)(H,23,25)(H,24,28)(H,26,27)
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n/an/a 23n/an/an/an/an/an/a



Technische Universität München

Curated by ChEMBL


Assay Description
Inhibitory activity against vitronectin receptor (alpha V beta 3)

J Med Chem 44: 1938-50 (2001)


BindingDB Entry DOI: 10.7270/Q2QF8S5D
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50110226
PNG
(CHEMBL268363 | [5-Benzyl-11-(3-guanidino-propyl)-7...)
Show SMILES CC1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C25H36N8O7/c1-14-21(37)31-16(9-6-10-28-25(26)27)22(38)29-13-19(34)30-17(12-20(35)36)23(39)32-18(24(40)33(14)2)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,29,38)(H,30,34)(H,31,37)(H,32,39)(H,35,36)(H4,26,27,28)/t14?,16?,17?,18-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-5


(Homo sapiens (Human))		BDBM50100144
PNG
(3-({[2-(5-{[(Z)-amino(imino)methyl]amino}pentanoyl...)
Show SMILES NC(=N)NCCCCC(=O)NNC(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1S/C16H24N6O4/c17-15(18)19-9-5-4-8-13(23)21-22-16(26)20-12(10-14(24)25)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,21,23)(H,24,25)(H4,17,18,19)(H2,20,22,26)
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n/an/a 26n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of vitronectin binding to recombinant human alphaV-beta5 integrin

J Med Chem 45: 1045-51 (2002)


BindingDB Entry DOI: 10.7270/Q2RR1XJR
More data for this
Ligand-Target Pair
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