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Compile Data Set for Download or QSAR

Found 264 hits with Last Name = 'eggleston' and Initial = 'ds'   
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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50029464
PNG
(5-(2-Carboxy-ethyl)-6-[3-(5-ethyl-4'-fluoro-2-hydr...)
Show SMILES CCc1cc(c(O)cc1OCCCOc1ccc2c(oc3ccc(cc3c2=O)C(O)=O)c1CCC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C34H29FO9/c1-2-19-16-25(20-4-7-22(35)8-5-20)27(36)18-30(19)43-15-3-14-42-28-12-9-24-32(39)26-17-21(34(40)41)6-11-29(26)44-33(24)23(28)10-13-31(37)38/h4-9,11-12,16-18,36H,2-3,10,13-15H2,1H3,(H,37,38)(H,40,41)
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 0.470n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(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
Vasopressin V2 receptor


(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
Delta-type opioid receptor


(MOUSE)		BDBM50218796
PNG
(CHEMBL557978 | OXYMORPHINDOLE CHLORIDE | oxymorphi...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C23H22N2O3/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19/h2-7,17,21,24,26-27H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
Vasopressin V2 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
Vasopressin V2 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
Vasopressin V2 receptor


(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


(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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037391
PNG
(5-{2-(2-Carboxy-ethyl)-3-[6-(4-oxo-8-propyl-chroma...)
Show SMILES CCCc1c(OCCCCCCc2cccc(OCCCCC(O)=O)c2CCC(O)=O)ccc2C(=O)CCOc12
Show InChI InChI=1S/C32H42O8/c1-2-10-26-29(17-15-25-27(33)19-22-40-32(25)26)39-20-7-4-3-5-11-23-12-9-13-28(24(23)16-18-31(36)37)38-21-8-6-14-30(34)35/h9,12-13,15,17H,2-8,10-11,14,16,18-22H2,1H3,(H,34,35)(H,36,37)
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 1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
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


(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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037390
PNG
(3-{(S)-2-(2-Carboxy-ethyl)-7-[3-(2-cyclopropylmeth...)
Show SMILES CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CC2CC2)ccc2CC[C@@H](CCC(O)=O)Oc12
Show InChI InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)/t22-/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 at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
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))		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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 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))		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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 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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 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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 1.5n/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))		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))		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



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))		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))		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
Delta-type opioid receptor


(MOUSE)		BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50061064
PNG
((4aR,8aS)-6-Cyclopropylmethyl-8a-(3-hydroxy-phenyl...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC4CC4)C[C@@H]3Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C27H37N3O2/c1-4-30(5-2)26(32)25-18(3)23-14-21-17-29(16-19-9-10-19)12-11-27(21,15-24(23)28-25)20-7-6-8-22(31)13-20/h6-8,13,19,21,28,31H,4-5,9-12,14-17H2,1-3H3/t21-,27+/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50001609
PNG
(8-Benzyloxy-4-[(methyl-phenethyl-carbamoyl)-methyl...)
Show SMILES CN(CCc1ccccc1)C(=O)Cc1cc(cc2c(OCc3ccccc3)cccc12)C(O)=O
Show InChI InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
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 2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
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))		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))		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))		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
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
Delta-type opioid receptor


(MOUSE)		BDBM50061063
PNG
((4aR,8aS)-8a-(3-Hydroxy-phenyl)-3,6-dimethyl-4,4a,...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(C)C[C@@H]3Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1
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 2.10n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
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))		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))		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
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50230131
PNG
(SKF-107260)
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c2ccccc2-[#16]-[#16]-c2ccccc2-[#6]-1=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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 4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [3H]-107260 binding to purified Fibrinogen receptor of human platelets

J Med Chem 35: 3970-2 (1992)


BindingDB Entry DOI: 10.7270/Q2V9871V
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50003319
PNG
(3-(2-{5-Guanidino-2-[(2-mercapto-benzoyl)-methyl-a...)
Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccccc1S)C(=O)c1ccccc1S
Show InChI InChI=1S/C26H33N7O6S2/c1-33(25(39)15-7-2-4-10-19(15)40)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/h2-5,7-8,10-11,17-18,40-41H,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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 4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in canine platelet-rich plasma

J Med Chem 35: 3962-9 (1992)


BindingDB Entry DOI: 10.7270/Q2028QG9
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037382
PNG
(5-{2-(2-Carboxy-ethyl)-3-[(E)-6-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(\C=C\CCCCOc2cccc(OCCCCC(O)=O)c2CCC(O)=O)cc1
Show InChI InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
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 4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50074033
PNG
(CHEMBL151190 | [3-Oxo-4-phenethyl-8-(2-piperidin-4...)
Show SMILES OC(=O)CC1Nc2cc(ccc2CN(CCc2ccccc2)C1=O)C(=O)NCCC1CCNCC1
Show InChI InChI=1S/C27H34N4O4/c32-25(33)17-24-27(35)31(15-11-19-4-2-1-3-5-19)18-22-7-6-21(16-23(22)30-24)26(34)29-14-10-20-8-12-28-13-9-20/h1-7,16,20,24,28,30H,8-15,17-18H2,(H,29,34)(H,32,33)
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 4.70n/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
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037376
PNG
(3-[6-((E)-2-Carboxy-vinyl)-5-(4-phenyl-butoxy)-pyr...)
Show SMILES OC(=O)\C=C\c1nc(CSCc2cccc(c2)C(O)=O)ccc1OCCCCc1ccccc1
Show InChI InChI=1S/C27H27NO5S/c29-26(30)15-13-24-25(33-16-5-4-9-20-7-2-1-3-8-20)14-12-23(28-24)19-34-18-21-10-6-11-22(17-21)27(31)32/h1-3,6-8,10-15,17H,4-5,9,16,18-19H2,(H,29,30)(H,31,32)/b15-13+
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 4.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037389
PNG
(4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3ccc(cc3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO6S/c1-38-28-16-11-24(12-17-28)8-6-4-2-3-5-7-21-39-30-19-15-27(33-29(30)18-20-31(34)35)23-40-22-25-9-13-26(14-10-25)32(36)37/h9-20H,2-8,21-23H2,1H3,(H,34,35)(H,36,37)/b20-18+
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 5.70n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037385
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C32H37NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-19,21H,2-7,9,20,22-23H2,1H3,(H,34,35)(H,36,37)/b19-17+
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 7.10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50061062
PNG
(3-((4aS,11aR)-2-Ethyl-1,2,3,4,5,6,11,11a-octahydro...)
Show SMILES CCN1CC[C@@]2(Cc3[nH]c4ccccc4c3C[C@H]2C1)c1cccc(O)c1
Show InChI InChI=1S/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3/t17-,23+/m0/s1
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 7.10n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50061062
PNG
(3-((4aS,11aR)-2-Ethyl-1,2,3,4,5,6,11,11a-octahydro...)
Show SMILES CCN1CC[C@@]2(Cc3[nH]c4ccccc4c3C[C@H]2C1)c1cccc(O)c1
Show InChI InChI=1S/C23H26N2O/c1-2-25-11-10-23(16-6-5-7-18(26)12-16)14-22-20(13-17(23)15-25)19-8-3-4-9-21(19)24-22/h3-9,12,17,24,26H,2,10-11,13-15H2,1H3/t17-,23+/m0/s1
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 7.10n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037386
PNG
(3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-oct...)
Show SMILES COc1ccc(CCCCCCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2CCC(O)=O)cc1
Show InChI InChI=1S/C32H39NO6S/c1-38-28-15-12-24(13-16-28)9-6-4-2-3-5-7-20-39-30-18-14-27(33-29(30)17-19-31(34)35)23-40-22-25-10-8-11-26(21-25)32(36)37/h8,10-16,18,21H,2-7,9,17,19-20,22-23H2,1H3,(H,34,35)(H,36,37)
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 8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Leukotriene B4 receptor 1


(Homo sapiens (Human))		BDBM50037381
PNG
(3-{6-((E)-2-Carboxy-vinyl)-5-[4-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(CCCCOc2ccc(CSCc3cccc(c3)C(O)=O)nc2\C=C\C(O)=O)cc1
Show InChI InChI=1S/C28H29NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-15,17H,2-3,5,16,18-19H2,1H3,(H,30,31)(H,32,33)/b15-13+
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 9.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity at leukotriene B4 receptor on intact human PMNs by displacement of [3H]-LTB4.

J Med Chem 37: 3327-36 (1994)


BindingDB Entry DOI: 10.7270/Q2HT2NC3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))		BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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 9.5n/an/an/an/an/an/an/an/a



SmithKline Beecham S.p.A.

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand

J Med Chem 40: 3192-8 (1997)


Article DOI: 10.1021/jm9608218
BindingDB Entry DOI: 10.7270/Q29C6Z3D
More data for this
Ligand-Target Pair
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