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Compile Data Set for Download or QSAR

Found 27 hits of non-affinity data for polymerid = 1340,50005685,5525,8073   
Target
(Institution)
LigandTarget
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
Thrombin


(Bos taurus (Bovine))
BDBM21740
PNG
(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C66H102N18O18S2/c1-6-34(3)50-61(98)78-43-32-103-104-33-44(77-54(91)38(19-12-24-70-66(68)69)72-48(87)30-71-53(90)40(29-49(88)89)74-59(96)45-20-13-25-82(45)63(100)41(75-57(43)94)28-37-16-9-8-10-17-37)58(95)81-52(36(5)86)62(99)73-39(18-11-23-67)55(92)76-42(31-85)56(93)80-51(35(4)7-2)65(102)84-27-15-22-47(84)64(101)83-26-14-21-46(83)60(97)79-50/h8-10,16-17,34-36,38-47,50-52,85-86H,6-7,11-15,18-33,67H2,1-5H3,(H,71,90)(H,72,87)(H,73,99)(H,74,96)(H,75,94)(H,76,92)(H,77,91)(H,78,98)(H,79,97)(H,80,93)(H,81,95)(H,88,89)(H4,68,69,70)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
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n/an/an/an/an/an/an/a8.522



Georgetown University Medical Center



Assay Description
The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...


J Med Chem 50: 5976-83 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23708
PNG
(4-bromo-1-[(2,6-difluorophenyl)carbonyl]-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C10H5BrF2N2O/c11-6-4-14-15(5-6)10(16)9-7(12)2-1-3-8(9)13/h1-5H
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23536
PNG
(3-Carboxamide-coumarin deriv., 22 | N-cyclododecyl...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NC1CCCCCCCCCCC1
Show InChI InChI=1S/C23H31NO3/c1-17-13-14-21-18(15-17)16-20(23(26)27-21)22(25)24-19-11-9-7-5-3-2-4-6-8-10-12-19/h13-16,19H,2-12H2,1H3,(H,24,25)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23537
PNG
(3-Carboxamide-coumarin deriv., 23 | N-(adamantan-1...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H23NO3/c1-12-2-3-18-16(4-12)8-17(20(24)25-18)19(23)22-21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,22,23)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23539
PNG
(3-Carboxamide-coumarin deriv., 24 | N-benzyl-6-met...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H15NO3/c1-12-7-8-16-14(9-12)10-15(18(21)22-16)17(20)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23540
PNG
(3-Carboxamide-coumarin deriv., 25 | 6-methyl-2-oxo...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-13-7-8-17-15(11-13)12-16(19(22)23-17)18(21)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,20,21)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23542
PNG
(3-Carboxamide-coumarin deriv., 27 | 6-methyl-2-oxo...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1cnc2ccccc2c1
Show InChI InChI=1S/C20H14N2O3/c1-12-6-7-18-14(8-12)10-16(20(24)25-18)19(23)22-15-9-13-4-2-3-5-17(13)21-11-15/h2-11H,1H3,(H,22,23)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23717
PNG
(4-chloro-1-[(2-chlorophenyl)carbonyl]-1H-pyrazole ...)
Show SMILES Clc1cnn(c1)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C10H6Cl2N2O/c11-7-5-13-14(6-7)10(15)8-3-1-2-4-9(8)12/h1-6H
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23556
PNG
(3-Carboxamide-coumarin deriv., 32 | N-(3-chlorophe...)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C17H12ClNO3/c1-10-5-6-15-11(7-10)8-14(17(21)22-15)16(20)19-13-4-2-3-12(18)9-13/h2-9H,1H3,(H,19,20)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23724
PNG
(1-[(2-bromophenyl)carbonyl]-1H-pyrazole | N-Benzoy...)
Show SMILES Brc1ccccc1C(=O)n1cccn1
Show InChI InChI=1S/C10H7BrN2O/c11-9-5-2-1-4-8(9)10(14)13-7-3-6-12-13/h1-7H
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23722
PNG
(4-chloro-1-[(4-chlorophenyl)carbonyl]-3,5-dimethyl...)
Show SMILES Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
Show InChI InChI=1S/C12H10Cl2N2O/c1-7-11(14)8(2)16(15-7)12(17)9-3-5-10(13)6-4-9/h3-6H,1-2H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23725
PNG
(3,4,5-trimethyl-1-[(3,4,5-trimethoxyphenyl)carbony...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)n1nc(C)c(C)c1C
Show InChI InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23543
PNG
(2-oxo-N-phenyl-2H-chromene-3-carboxamide | 3-Carbo...)
Show SMILES O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C16H11NO3/c18-15(17-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)19/h1-10H,(H,17,18)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23545
PNG
(3-Carboxamide-coumarin deriv., 35 | 6-nitro-2-oxo-...)
Show SMILES [O-][N+](=O)c1ccc2oc(=O)c(cc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H10N2O5/c19-15(17-11-4-2-1-3-5-11)13-9-10-8-12(18(21)22)6-7-14(10)23-16(13)20/h1-9H,(H,17,19)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23546
PNG
(3-Carboxamide-coumarin deriv., 36 | 6-bromo-2-oxo-...)
Show SMILES Brc1ccc2oc(=O)c(cc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H10BrNO3/c17-11-6-7-14-10(8-11)9-13(16(20)21-14)15(19)18-12-4-2-1-3-5-12/h1-9H,(H,18,19)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration w...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23718
PNG
(1-[(2-methylphenyl)carbonyl]-1H-pyrazole | N-Benzo...)
Show SMILES Cc1ccccc1C(=O)n1cccn1
Show InChI InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)11(14)13-8-4-7-12-13/h2-8H,1H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23719
PNG
(4-bromo-1-[(2-chloro-4,5-difluorophenyl)carbonyl]-...)
Show SMILES Fc1cc(Cl)c(cc1F)C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23720
PNG
(1-[(4-tert-butylphenyl)carbonyl]-4-chloro-1H-pyraz...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C14H15ClN2O/c1-14(2,3)11-6-4-10(5-7-11)13(18)17-9-12(15)8-16-17/h4-9H,1-3H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23721
PNG
(4-chloro-1-[(2-fluorophenyl)carbonyl]-3,5-dimethyl...)
Show SMILES Cc1nn(C(=O)c2ccccc2F)c(C)c1Cl
Show InChI InChI=1S/C12H10ClFN2O/c1-7-11(13)8(2)16(15-7)12(17)9-5-3-4-6-10(9)14/h3-6H,1-2H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23547
PNG
(3-Carboxamide-coumarin deriv., 41 | 6,8-dichloro-2...)
Show SMILES Clc1cc(Cl)c2oc(=O)c(cc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H9Cl2NO3/c17-10-6-9-7-12(16(21)22-14(9)13(18)8-10)15(20)19-11-4-2-1-3-5-11/h1-8H,(H,19,20)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration we...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23565
PNG
(3-Carboxamide-coumarin deriv., 42 | 6,8-dichloro-N...)
Show SMILES Cc1cccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
Show InChI InChI=1S/C17H11Cl2NO3/c1-9-3-2-4-12(5-9)20-16(21)13-7-10-6-11(18)8-14(19)15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration we...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23548
PNG
(3-Carboxamide-coumarin deriv., 44 | 8-bromo-6-chlo...)
Show SMILES Clc1cc(Br)c2oc(=O)c(cc2c1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H9BrClNO3/c17-13-8-10(18)6-9-7-12(16(21)22-14(9)13)15(20)19-11-4-2-1-3-5-11/h1-8H,(H,19,20)
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n/an/an/an/an/an/an/a7.522



University of Namur



Assay Description
After substrate hydrolysis reaction, the absorbance at 405 nm was measured in a microplate reader. Percentages of inhibition at each concentration we...


J Med Chem 51: 3077-80 (2008)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23713
PNG
(4-chloro-1-[(2-methylphenyl)carbonyl]-1H-pyrazole ...)
Show SMILES Cc1ccccc1C(=O)n1cc(Cl)cn1
Show InChI InChI=1S/C11H9ClN2O/c1-8-4-2-3-5-10(8)11(15)14-7-9(12)6-13-14/h2-7H,1H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23714
PNG
(4-bromo-1-[(3-methylphenyl)carbonyl]-1H-pyrazole |...)
Show SMILES Cc1cccc(c1)C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C11H9BrN2O/c1-8-3-2-4-9(5-8)11(15)14-7-10(12)6-13-14/h2-7H,1H3
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n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23715
PNG
(4-bromo-1-[(2-methylphenyl)carbonyl]-1H-pyrazole |...)
Show SMILES Cc1ccccc1C(=O)n1cc(Br)cn1
Show InChI InChI=1S/C11H9BrN2O/c1-8-4-2-3-5-10(8)11(15)14-7-9(12)6-13-14/h2-7H,1H3
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PubMed
n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23716
PNG
(N-Benzoylpyrazole deriv., 24 | N-{4-[(3-methyl-1H-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)n1ccc(C)n1
Show InChI InChI=1S/C13H13N3O2/c1-9-7-8-16(15-9)13(18)11-3-5-12(6-4-11)14-10(2)17/h3-8H,1-2H3,(H,14,17)
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PubMed
n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (human))
BDBM23723
PNG
(4-bromo-1-[(4-methoxyphenyl)carbonyl]-3,5-dimethyl...)
Show SMILES COc1ccc(cc1)C(=O)n1nc(C)c(Br)c1C
Show InChI InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)13(17)10-4-6-11(18-3)7-5-10/h4-7H,1-3H3
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Article
PubMed
n/an/an/an/an/an/an/a7.025



Montana State University



Assay Description
Thrombin activity was monitored at excitation and emission wavelengths of 355 and 460 nm, respectively. For all compounds tested, the concentration o...


J Med Chem 50: 4928-38 (2007)

More data for this
Ligand-Target Pair