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Compile Data Set for Download or QSAR

Found 690 hits with Last Name = 'newlander' and Initial = 'ka'   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50291823
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#16]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C52H79N15O10S2/c1-4-77-33-19-17-32(18-20-33)26-36-45(72)64-37(25-31-13-7-5-8-14-31)47(74)67-42(30(2)3)49(76)65-38(27-40(53)68)46(73)66-39(29-78-79-52(28-41(69)61-36)21-9-6-10-22-52)48(75)63-35(16-12-24-60-51(57)58)44(71)62-34(43(54)70)15-11-23-59-50(55)56/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,53,68)(H2,54,70)(H,61,69)(H,62,71)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H4,55,56,59)(H4,57,58,60)/t34-,35-,36-,37+,38+,39+,42-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50291822
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CC[C@H](C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1 |wU:23.55,63.66,8.7,35.52,wD:59.63,27.28,39.40,16.16,(-5.31,-11.46,;-4.28,-10.32,;-2.76,-10.65,;-1.74,-9.49,;-2.21,-8.02,;-1.19,-6.88,;.33,-7.21,;1.36,-6.06,;2.87,-6.37,;2.8,-7.92,;3.18,-9.41,;1.77,-10.02,;4.03,-10.7,;5.22,-11.67,;6.1,-12.82,;5.32,-14.16,;3.78,-14.16,;3.01,-15.49,;3.01,-12.82,;3.78,-11.49,;7.04,-12.52,;8.2,-12.31,;9.69,-11.9,;10.98,-11.07,;11.95,-9.86,;12.49,-8.42,;14.01,-8.74,;12.58,-6.88,;14.12,-6.73,;15.31,-6.39,;15.75,-4.92,;16.34,-7.53,;12.18,-5.4,;11.34,-4.11,;12.49,-3.08,;10.14,-3.13,;8.71,-2.59,;7.18,-2.5,;6.97,-1.41,;5.68,-2.9,;5.06,-1.49,;5.96,-.24,;7.49,-.4,;8.39,.84,;7.77,2.25,;6.24,2.41,;5.33,1.16,;4.39,-3.74,;3.42,-4.94,;2.08,-4.17,;10.93,-1.8,;12.46,-1.8,;10.14,-.47,;12.02,-12.21,;11.53,-13.67,;13.44,-12.84,;12.3,-13.87,;12.93,-15.27,;14.47,-15.1,;14.77,-13.59,;16.19,-12.96,;16.33,-11.42,;17.43,-13.86,;18.83,-13.22,;18.99,-11.68,;20.39,-11.05,;20.53,-9.51,;21.94,-8.88,;22.11,-7.35,;20.85,-6.45,;23.51,-6.71,;20.09,-14.12,;19.94,-15.65,;21.6,-13.47,;23.16,-13.81,;23.35,-15.31,;22.22,-16.34,;24.82,-15.62,;.8,-8.67,;-.23,-9.82,)|
Show InChI InChI=1S/C53H81N15O10S2/c1-5-78-34-17-15-33(16-18-34)26-37-46(73)65-38(25-32-11-7-6-8-12-32)48(75)68-43(30(2)3)50(77)66-39(27-41(54)69)47(74)67-40(29-79-80-53(28-42(70)62-37)21-19-31(4)20-22-53)49(76)64-36(14-10-24-61-52(58)59)45(72)63-35(44(55)71)13-9-23-60-51(56)57/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,54,69)(H2,55,71)(H,62,70)(H,63,72)(H,64,76)(H,65,73)(H,66,77)(H,67,74)(H,68,75)(H4,56,57,60)(H4,58,59,61)/t31?,35-,36-,37-,38-,39-,40+,43-,53?/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083761
PNG
(CHEMBL87429 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Vasopressin receptor


(Homo sapiens (Human))
BDBM50291821
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1 |wU:23.55,63.66,8.7,35.52,wD:59.63,27.28,39.40,(-7.06,-8.94,;-6.04,-7.8,;-4.53,-8.13,;-3.51,-6.99,;-3.98,-5.52,;-2.95,-4.36,;-1.43,-4.68,;-.41,-3.54,;1.1,-3.87,;1.02,-5.4,;1.4,-6.89,;.01,-7.52,;2.26,-8.17,;3.45,-9.15,;2.01,-8.96,;1.24,-10.29,;2.01,-11.64,;1.24,-12.97,;3.54,-11.64,;4.31,-10.29,;5.26,-9.99,;6.42,-9.78,;7.92,-9.38,;9.2,-8.55,;10.17,-7.34,;10.71,-5.92,;12.22,-6.24,;10.8,-4.38,;12.34,-4.22,;13.52,-3.89,;13.97,-2.43,;14.55,-5.01,;10.41,-2.89,;9.57,-1.59,;10.71,-.57,;8.36,-.64,;6.93,-.08,;5.4,-.01,;5.2,1.09,;3.91,-.4,;3.28,1.02,;4.19,2.25,;5.71,2.09,;6.61,3.34,;5.99,4.74,;4.47,4.9,;3.54,3.67,;2.61,-1.24,;1.65,-2.43,;.31,-1.66,;9.14,.71,;10.68,.71,;8.36,2.04,;10.24,-9.69,;9.76,-11.15,;11.65,-10.31,;10.52,-11.34,;11.15,-12.76,;12.68,-12.57,;12.99,-11.08,;14.4,-10.43,;14.55,-8.89,;15.64,-11.34,;17.04,-10.71,;17.2,-9.17,;18.6,-8.55,;18.75,-7.01,;20.15,-6.38,;20.31,-4.85,;19.06,-3.94,;21.7,-4.2,;18.29,-11.59,;19.69,-10.96,;18.13,-13.13,;-.97,-6.15,;-1.99,-7.29,)|
Show InChI InChI=1S/C52H76N12O10S2/c1-5-74-34-17-15-33(16-18-34)26-36-45(68)60-37(25-32-11-7-6-8-12-32)47(70)63-43(30(2)3)49(72)61-38(27-41(53)65)46(69)62-39(29-75-76-52(28-42(66)58-36)21-19-31(4)20-22-52)50(73)64-24-10-14-40(64)48(71)59-35(44(54)67)13-9-23-57-51(55)56/h6-8,11-12,15-18,30-31,35-40,43H,5,9-10,13-14,19-29H2,1-4H3,(H2,53,65)(H2,54,67)(H,58,66)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,63,70)(H4,55,56,57)/t31?,35-,36-,37+,38+,39+,40-,43-,52?/m0/s1
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0.990n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288109
PNG
(CHEMBL82123 | {2-Benzyl-7-[methyl-(2-piperidin-4-y...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(Cc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33)
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50291824
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)cc1 |wU:23.55,27.28,35.52,wD:59.63,63.66,8.7,39.40,(5.96,4.27,;6.99,3.13,;6.51,1.66,;7.54,.52,;9.05,.84,;10.08,-.31,;9.6,-1.77,;10.63,-2.92,;10.16,-4.38,;9.13,-3.24,;7.62,-3.56,;6.59,-2.41,;7.14,-5.02,;5.64,-5.34,;5.27,-3.84,;3.8,-3.41,;2.68,-4.47,;1.2,-4.04,;3.05,-5.97,;4.52,-6.4,;5.16,-6.81,;6.19,-7.95,;7.7,-7.63,;8.73,-8.77,;10.24,-8.45,;11.27,-9.6,;10.79,-11.06,;12.77,-9.28,;12.3,-10.74,;13.33,-11.89,;12.85,-13.35,;14.83,-11.57,;13.8,-10.42,;15.31,-10.1,;16.34,-11.25,;15.78,-8.64,;14.75,-7.49,;15.23,-6.03,;16.74,-5.71,;14.2,-4.88,;14.68,-3.42,;16.18,-3.1,;17.21,-4.24,;18.72,-3.92,;19.19,-2.46,;18.16,-1.31,;16.66,-1.63,;12.69,-5.2,;11.66,-4.06,;12.14,-2.6,;17.29,-8.32,;18.32,-9.46,;17.77,-6.85,;8.25,-10.24,;9.28,-11.38,;6.75,-10.56,;5.6,-9.53,;4.27,-10.3,;4.59,-11.8,;6.12,-11.97,;6.89,-13.3,;8.43,-13.3,;6.12,-14.63,;6.89,-15.97,;6.12,-17.3,;6.89,-18.63,;6.12,-19.97,;6.89,-21.3,;8.43,-21.3,;9.2,-22.64,;9.2,-19.97,;8.43,-15.97,;9.2,-14.63,;9.2,-17.3,;10.74,-17.3,;11.51,-18.63,;13.05,-18.63,;10.74,-19.97,;8.1,-2.09,;7.07,-.95,)|
Show InChI InChI=1S/C54H79N13O11S2/c1-5-78-35-17-15-34(16-18-35)26-37-47(72)63-38(25-33-11-7-6-8-12-33)49(74)66-45(31(2)3)51(76)64-39(27-42(55)68)48(73)65-40(30-79-80-54(28-44(70)61-37)21-19-32(4)20-22-54)52(77)67-24-10-14-41(67)50(75)62-36(13-9-23-59-53(57)58)46(71)60-29-43(56)69/h6-8,11-12,15-18,31-32,36-41,45H,5,9-10,13-14,19-30H2,1-4H3,(H2,55,68)(H2,56,69)(H,60,71)(H,61,70)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,74)(H4,57,58,59)/t32?,36-,37-,38+,39+,40+,41-,45-,54?/m0/s1
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1n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50020673
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C53H77N13O11S2/c1-4-77-34-19-17-33(18-20-34)26-36-46(71)62-37(25-32-13-7-5-8-14-32)48(73)65-44(31(2)3)50(75)63-38(27-41(54)67)47(72)64-39(30-78-79-53(28-43(69)60-36)21-9-6-10-22-53)51(76)66-24-12-16-40(66)49(74)61-35(15-11-23-58-52(56)57)45(70)59-29-42(55)68/h5,7-8,13-14,17-20,31,35-40,44H,4,6,9-12,15-16,21-30H2,1-3H3,(H2,54,67)(H2,55,68)(H,59,70)(H,60,69)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,73)(H4,56,57,58)/t35-,36-,37+,38+,39+,40-,44-/m0/s1
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1n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50020667
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)cc1
Show InChI InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35-,36+,37+,38+,39-,42-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of compound towards Vasopressin receptor by binding [3H]-LVP to dog renal medullary preparation.


J Med Chem 32: 880-4 (1989)


BindingDB Entry DOI: 10.7270/Q2ZK5FNZ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083764
PNG
(CHEMBL421533 | [3-Oxo-8-[3-(pyridin-2-ylamino)-pro...)
Show SMILES OC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288120
PNG
(CHEMBL313768 | {2-Cyclohexyl-7-[methyl-(2-piperidi...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H39N3O4/c1-29(14-11-19-9-12-28-13-10-19)26(33)20-7-8-21-18-30(24-5-3-2-4-6-24)27(34)23(17-25(31)32)16-22(21)15-20/h7-8,15,19,23-24,28H,2-6,9-14,16-18H2,1H3,(H,31,32)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288115
PNG
(CHEMBL82746 | {2-(3-Methyl-butyl)-7-[methyl-(2-pip...)
Show SMILES CC(C)CCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054826
PNG
(CHEMBL144474 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)
Show SMILES OC(=O)CC1Nc2ccc(cc2CN(CCc2ccccc2)C1=O)C(=O)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C30H38N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h1-7,18,22-23,27,31-32H,8-17,19-20H2,(H,35,36)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288119
PNG
(CHEMBL84073 | {2-Butyl-7-[methyl-(2-piperidin-4-yl...)
Show SMILES CCCCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C25H37N3O4/c1-3-4-12-28-17-20-6-5-19(14-21(20)15-22(25(28)32)16-23(29)30)24(31)27(2)13-9-18-7-10-26-11-8-18/h5-6,14,18,22,26H,3-4,7-13,15-17H2,1-2H3,(H,29,30)
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TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288118
PNG
(CHEMBL312122 | {2-Methyl-7-[methyl-(2-piperidin-4-...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27)
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TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50023750
PNG
(1-[19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#16]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C52H79N15O10S2/c1-4-77-33-19-17-32(18-20-33)26-36-45(72)64-37(25-31-13-7-5-8-14-31)47(74)67-42(30(2)3)49(76)65-38(27-40(53)68)46(73)66-39(29-78-79-52(28-41(69)61-36)21-9-6-10-22-52)48(75)63-35(16-12-24-60-51(57)58)44(71)62-34(43(54)70)15-11-23-59-50(55)56/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,53,68)(H2,54,70)(H,61,69)(H,62,71)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H,67,74)(H4,55,56,59)(H4,57,58,60)/t34-,35+,36-,37+,38+,39?,42+/m1/s1
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Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288117
PNG
(CHEMBL83756 | {2-[2-(4-Fluoro-phenyl)-ethyl]-7-[me...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccc(F)cc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H36FN3O4/c1-32(14-10-21-8-12-31-13-9-21)28(36)22-4-5-23-19-33(15-11-20-2-6-26(30)7-3-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-7,16,21,25,31H,8-15,17-19H2,1H3,(H,34,35)
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074030
PNG
(CHEMBL356020 | {8-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1
Show InChI InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34)
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083762
PNG
(CHEMBL314022 | {2-Methyl-3-oxo-8-[3-(pyridin-2-yla...)
Show SMILES CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(O)=O)C1=O
Show InChI InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288110
PNG
(CHEMBL84063 | {2-(3,3-Dimethyl-butyl)-7-[methyl-(2...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC(C)(C)C)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H41N3O4/c1-27(2,3)10-14-30-18-21-6-5-20(15-22(21)16-23(26(30)34)17-24(31)32)25(33)29(4)13-9-19-7-11-28-12-8-19/h5-6,15,19,23,28H,7-14,16-18H2,1-4H3,(H,31,32)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288114
PNG
(CHEMBL312409 | {2-Isopropyl-7-[methyl-(2-piperidin...)
Show SMILES CC(C)N1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C24H35N3O4/c1-16(2)27-15-19-5-4-18(12-20(19)13-21(24(27)31)14-22(28)29)23(30)26(3)11-8-17-6-9-25-10-7-17/h4-5,12,16-17,21,25H,6-11,13-15H2,1-3H3,(H,28,29)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288113
PNG
(CHEMBL311696 | [7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCCCCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C32H43N3O4/c1-34(19-15-25-13-16-33-17-14-25)31(38)26-11-12-27-23-35(18-7-3-6-10-24-8-4-2-5-9-24)32(39)29(22-30(36)37)21-28(27)20-26/h2,4-5,8-9,11-12,20,25,29,33H,3,6-7,10,13-19,21-23H2,1H3,(H,36,37)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288108
PNG
(CHEMBL82727 | {2-(2-Cyclohexyl-ethyl)-7-[methyl-(2...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H43N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h7-8,17,21-22,26,30H,2-6,9-16,18-20H2,1H3,(H,33,34)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074029
PNG
(CHEMBL153162 | [8-(4-Carbamimidoyl-benzoylamino)-3...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-6-8-19(9-7-18)26(35)30-21-11-10-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-21/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074044
PNG
(CHEMBL152156 | [(S)-8-(4-Carbamimidoyl-phenylcarba...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)[C@H](CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)/t23-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288121
PNG
(CHEMBL310875 | {7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3cccs3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H35N3O4S/c1-29(12-8-19-6-10-28-11-7-19)26(33)20-4-5-21-18-30(13-9-24-3-2-14-35-24)27(34)23(17-25(31)32)16-22(21)15-20/h2-5,14-15,19,23,28H,6-13,16-18H2,1H3,(H,31,32)
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054830
PNG
(CHEMBL356986 | [(R)-7-([4,4']Bipiperidinyl-1-carbo...)
Show SMILES CN1Cc2cc(ccc2N[C@H](CC(O)=O)C1=O)C(=O)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036089
PNG
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036088
PNG
(CHEMBL18734 | [(6S,13S)-13-(3-Guanidino-propyl)-14...)
Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036089
PNG
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50036089
PNG
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50023751
PNG
(19-Benzyl-13-carbamoylmethyl-22-(4-ethoxy-benzyl)-...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#16]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C46H67N11O9S2/c1-4-66-30-17-15-29(16-18-30)23-32-40(61)54-33(22-28-12-7-5-8-13-28)42(63)57-38(27(2)3)44(65)55-34(24-36(47)58)41(62)56-35(43(64)53-31(39(48)60)14-11-21-51-45(49)50)26-67-68-46(25-37(59)52-32)19-9-6-10-20-46/h5,7-8,12-13,15-18,27,31-35,38H,4,6,9-11,14,19-26H2,1-3H3,(H2,47,58)(H2,48,60)(H,52,59)(H,53,64)(H,54,61)(H,55,65)(H,56,62)(H,57,63)(H4,49,50,51)/t31-,32+,33-,34-,35?,38-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288112
PNG
(CHEMBL79425 | {7-[Methyl-(2-piperidin-4-yl-ethyl)-...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H37N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h2-8,17,22,26,30H,9-16,18-20H2,1H3,(H,33,34)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288111
PNG
(CHEMBL419838 | {7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CNC(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C21H29N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-3,10,14,18,22H,4-9,11-13H2,1H3,(H,23,27)(H,25,26)
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3.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50023752
PNG
(1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzy...)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220180
PNG
(CHEMBL243669 | N-[3-fluoro-4'-(trifluoromethyl)-4-...)
Show SMILES NS(=O)(=O)Nc1ccc(cc1F)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H10F4N2O2S/c14-11-7-9(3-6-12(11)19-22(18,20)21)8-1-4-10(5-2-8)13(15,16)17/h1-7,19H,(H2,18,20,21)
PDB
MMDB

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3.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human KSP motor domain by ATPase assay


J Med Chem 50: 4939-52 (2007)


Article DOI: 10.1021/jm070435y
BindingDB Entry DOI: 10.7270/Q29023H4
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Sus scrofa)
BDBM50452524
PNG
(CHEMBL2372291)
Show SMILES [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#16]-[#16]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1
Show InChI InChI=1S/C51H74N12O10S2/c1-4-73-33-19-17-32(18-20-33)26-35-44(67)59-36(25-31-13-7-5-8-14-31)46(69)62-42(30(2)3)48(71)60-37(27-40(52)64)45(68)61-38(29-74-75-51(28-41(65)57-35)21-9-6-10-22-51)49(72)63-24-12-16-39(63)47(70)58-34(43(53)66)15-11-23-56-50(54)55/h5,7-8,13-14,17-20,30,34-39,42H,4,6,9-12,15-16,21-29H2,1-3H3,(H2,52,64)(H2,53,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,54,55,56)/t34-,35+,36-,37-,38?,39+,42-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
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