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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'jablonka' and Initial = 'b'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50050776
PNG
((S)-3-{2-[(S)-4-(4-Carbamimidoyl-phenyl)-4-methyl-...)
Show SMILES C[C@]1(NC(=O)N(CC(=O)N[C@@H](CC(O)=O)c2ccccc2)C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H23N5O5/c1-22(15-9-7-14(8-10-15)19(23)24)20(31)27(21(32)26-22)12-17(28)25-16(11-18(29)30)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H3,23,24)(H,25,28)(H,26,32)(H,29,30)/t16-,22-/m0/s1
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Article
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0.170n/an/an/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of [125I]-fibrinogen binding to isolated GPIIb/IIIa


J Med Chem 39: 2118-22 (1996)


Article DOI: 10.1021/jm960210f
BindingDB Entry DOI: 10.7270/Q2KW5F4X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50050776
PNG
((S)-3-{2-[(S)-4-(4-Carbamimidoyl-phenyl)-4-methyl-...)
Show SMILES C[C@]1(NC(=O)N(CC(=O)N[C@@H](CC(O)=O)c2ccccc2)C1=O)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H23N5O5/c1-22(15-9-7-14(8-10-15)19(23)24)20(31)27(21(32)26-22)12-17(28)25-16(11-18(29)30)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H3,23,24)(H,25,28)(H,26,32)(H,29,30)/t16-,22-/m0/s1
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9n/an/an/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of [125I]-fibrinogen binding to ADP-activated human gel filtered platelets


J Med Chem 39: 2118-22 (1996)


Article DOI: 10.1021/jm960210f
BindingDB Entry DOI: 10.7270/Q2KW5F4X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50098711
PNG
(CHEMBL17675 | N-(Carboxy-phenyl-methyl)-3-{2-[4-(4...)
Show SMILES NC(N)=Nc1ccc(cc1)-c1[nH]c(=O)n(CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(O)=O)c2ccccc2)c1O |wU:27.27,wD:19.19,(-3.46,-7.61,;-3.44,-6.07,;-4.76,-5.29,;-2.11,-5.31,;-.78,-6.1,;-.78,-7.66,;.54,-8.43,;1.89,-7.68,;1.89,-6.15,;.58,-5.37,;3.22,-8.47,;3.57,-9.94,;5.1,-10.1,;5.86,-11.43,;5.73,-8.69,;7.06,-7.92,;8.4,-8.66,;8.37,-10.2,;9.72,-7.89,;11.05,-8.66,;11.05,-10.2,;12.38,-10.96,;12.38,-12.5,;13.71,-10.2,;12.38,-7.89,;12.36,-6.34,;13.71,-8.66,;15.04,-7.89,;16.39,-8.62,;17.71,-7.85,;16.36,-10.17,;15.04,-6.3,;13.69,-5.57,;13.69,-4.01,;15.01,-3.22,;16.36,-3.99,;16.36,-5.54,;4.57,-7.66,;4.96,-6.15,)|
Show InChI InChI=1S/C24H25N7O8/c25-23(26)27-14-8-6-13(7-9-14)18-21(36)31(24(39)30-18)11-16(32)28-15(10-17(33)34)20(35)29-19(22(37)38)12-4-2-1-3-5-12/h1-9,15,19,36H,10-11H2,(H,28,32)(H,29,35)(H,30,39)(H,33,34)(H,37,38)(H4,25,26,27)/t15-,19-/m0/s1
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30n/an/an/an/an/an/an/an/a



Aventis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of 125 I-fibrinogen binding to glycoprotein IIb/IIIa receptor


J Med Chem 44: 1158-76 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2N8R
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50050778
PNG
((S)-N-((S)-Carboxy-phenyl-methyl)-3-{2-[(S)-4-(3-g...)
Show SMILES NC(=N)NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C(O)=O)c2ccccc2)c1O
Show InChI InChI=1S/C21H27N7O8/c22-20(23)24-8-4-7-12-18(33)28(21(36)26-12)10-14(29)25-13(9-15(30)31)17(32)27-16(19(34)35)11-5-2-1-3-6-11/h1-3,5-6,13,16,33H,4,7-10H2,(H,25,29)(H,26,36)(H,27,32)(H,30,31)(H,34,35)(H4,22,23,24)/t13-,16-/m0/s1
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120n/an/an/an/an/an/an/an/a



Aventis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of 125 I-fibrinogen binding to ADP-activated gel filtered human platelets


J Med Chem 44: 1158-76 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2N8R
More data for this
Ligand-Target Pair