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Compile Data Set for Download or QSAR

Found 3220 hits with Last Name = 'yu' and Initial = 'k'   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50375695
PNG
(CHEMBL270984)
Show SMILES Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H49N5O9/c1-27-20-32(49)23-38(50)33(27)24-34(44)41(53)48-25-31-17-9-8-16-30(31)22-37(48)40(52)47-36(21-28-12-4-2-5-13-28)39(51)46-35(42(54)55)18-10-11-19-45-43(56)57-26-29-14-6-3-7-15-29/h2-9,12-17,20,23,34-37,49-50H,10-11,18-19,21-22,24-26,44H2,1H3,(H,45,56)(H,46,51)(H,47,52)(H,54,55)/t34-,35-,36-,37+/m0/s1
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0.0190n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50195684
PNG
(1-[4-(3-fluoropropoxy)-3-methoxyphenyl]-5-hydroxy-...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OCCCF)c(OC)c2)ccc1O |w:6.6,13.13|
Show InChI InChI=1S/C24H25FO6/c1-29-23-14-17(6-10-21(23)28)4-8-19(26)16-20(27)9-5-18-7-11-22(24(15-18)30-2)31-13-3-12-25/h4-11,14-15,28H,3,12-13,16H2,1-2H3
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0.0700n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50100131
PNG
(5-(Biphenyl-4-ylazo)-bis (2-hydroxy-benzoic acid)(...)
Show SMILES OC(=O)c1cc(ccc1O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1ccc(O)c(c1)C(O)=O |w:25.28,11.12|
Show InChI InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)
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0.160n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50375694
PNG
(CHEMBL244265)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C34H39FN4O6/c1-20-15-26(40)16-21(2)27(20)18-28(36)33(43)39-19-24-8-4-3-7-23(24)17-30(39)32(42)37-14-6-5-9-29(34(44)45)38-31(41)22-10-12-25(35)13-11-22/h3-4,7-8,10-13,15-16,28-30,40H,5-6,9,14,17-19,36H2,1-2H3,(H,37,42)(H,38,41)(H,44,45)/t28-,29-,30+/m0/s1
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0.172n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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0.208n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336931
PNG
(CHEMBL1672547 | N-(3-(4-cyano-3-fluorophenyl)-1-is...)
Show SMILES CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc12
Show InChI InChI=1S/C19H18FN3O2S/c1-12(2)23-11-17(13-4-5-14(10-21)18(20)8-13)16-7-6-15(9-19(16)23)22-26(3,24)25/h4-9,11-12,22H,1-3H3
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0.214n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50375696
PNG
(CHEMBL269842)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C43H48FN5O7/c1-26-20-33(50)21-27(2)34(26)24-35(45)42(54)49-25-31-13-7-6-12-30(31)23-38(49)41(53)48-37(22-28-10-4-3-5-11-28)40(52)47-36(43(55)56)14-8-9-19-46-39(51)29-15-17-32(44)18-16-29/h3-7,10-13,15-18,20-21,35-38,50H,8-9,14,19,22-25,45H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,55,56)/t35-,36-,37-,38+/m0/s1
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0.248n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336933
PNG
(CHEMBL1672541 | N-(3-(4-cyano-3-methylphenyl)-1-is...)
Show SMILES CC(C)n1cc(-c2ccc(C#N)c(C)c2)c2ccc(NS(C)(=O)=O)cc12
Show InChI InChI=1S/C20H21N3O2S/c1-13(2)23-12-19(15-5-6-16(11-21)14(3)9-15)18-8-7-17(10-20(18)23)22-26(4,24)25/h5-10,12-13,22H,1-4H3
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0.298n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50228078
PNG
((S)-N-(3-(1-cyclopropyl-1-(2,4-difluorophenyl)ethy...)
Show SMILES C[C@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1F
Show InChI InChI=1S/C20H20F2N2O2S/c1-20(12-6-7-12,15-9-8-13(21)10-17(15)22)16-11-23-19-14(16)4-3-5-18(19)24-27(2,25)26/h3-5,8-12,23-24H,6-7H2,1-2H3/t20-/m1/s1
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0.319n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336930
PNG
((S)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl...)
Show SMILES CC[C@H](C)n1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12 |r|
Show InChI InChI=1S/C20H21N3O2S/c1-4-14(2)23-13-19(16-7-5-15(12-21)6-8-16)18-10-9-17(11-20(18)23)22-26(3,24)25/h5-11,13-14,22H,4H2,1-3H3/t14-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.480n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D3 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50228079
PNG
((R)-N-(3-(1-cyclopropyl-1-(4-fluorophenyl)ethyl)-1...)
Show SMILES C[C@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O2S/c1-20(13-6-7-13,14-8-10-15(21)11-9-14)17-12-22-19-16(17)4-3-5-18(19)23-26(2,24)25/h3-5,8-13,22-23H,6-7H2,1-2H3/t20-/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336934
PNG
(CHEMBL1672545 | N-(3-(4-cyanophenyl)-1-isopropyl-1...)
Show SMILES CC(C)n1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12
Show InChI InChI=1S/C19H19N3O2S/c1-13(2)22-12-18(15-6-4-14(11-20)5-7-15)17-9-8-16(10-19(17)22)21-25(3,23)24/h4-10,12-13,21H,1-3H3
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0.795n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336929
PNG
((R)-N-(1-sec-butyl-3-(4-cyanophenyl)-1H-indol-6-yl...)
Show SMILES CC[C@@H](C)n1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12 |r|
Show InChI InChI=1S/C20H21N3O2S/c1-4-14(2)23-13-19(16-7-5-15(12-21)6-8-16)18-10-9-17(11-20(18)23)22-26(3,24)25/h5-11,13-14,22H,4H2,1-3H3/t14-/m1/s1
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0.834n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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1.10n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50336932
PNG
(CHEMBL1672546 | N-(3-(4-cyano-3-methoxyphenyl)-1-i...)
Show SMILES COc1cc(ccc1C#N)-c1cn(C(C)C)c2cc(NS(C)(=O)=O)ccc12
Show InChI InChI=1S/C20H21N3O3S/c1-13(2)23-12-18(14-5-6-15(11-21)20(9-14)26-3)17-8-7-16(10-19(17)23)22-27(4,24)25/h5-10,12-13,22H,1-4H3
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1.45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
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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1.5n/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
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50228076
PNG
((R)-N-(3-(1-cyclopropyl-1-(2,4-difluorophenyl)ethy...)
Show SMILES C[C@@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1F
Show InChI InChI=1S/C20H20F2N2O2S/c1-20(12-6-7-12,15-9-8-13(21)10-17(15)22)16-11-23-19-14(16)4-3-5-18(19)24-27(2,25)26/h3-5,8-12,23-24H,6-7H2,1-2H3/t20-/m0/s1
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1.51n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
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
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH-23390 from dopamine D1 receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintill...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50403163
PNG
(OXITRIPTAN)
Show SMILES N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O
Show InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
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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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50375695
PNG
(CHEMBL270984)
Show SMILES Cc1cc(O)cc(O)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H49N5O9/c1-27-20-32(49)23-38(50)33(27)24-34(44)41(53)48-25-31-17-9-8-16-30(31)22-37(48)40(52)47-36(21-28-12-4-2-5-13-28)39(51)46-35(42(54)55)18-10-11-19-45-43(56)57-26-29-14-6-3-7-15-29/h2-9,12-17,20,23,34-37,49-50H,10-11,18-19,21-22,24-26,44H2,1H3,(H,45,56)(H,46,51)(H,47,52)(H,54,55)/t34-,35-,36-,37+/m0/s1
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2.75n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
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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2.80n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
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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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



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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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3n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
ITGAV/ITGB3


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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054831
PNG
(CHEMBL143219 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)
Show SMILES CN1Cc2cc(ccc2NC(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)
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4n/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
Progesterone receptor


(Homo sapiens (Human))
BDBM50336935
PNG
(CHEMBL1672544 | N-(3-(4-cyanophenyl)-1-ethyl-1H-in...)
Show SMILES CCn1cc(-c2ccc(cc2)C#N)c2ccc(NS(C)(=O)=O)cc12
Show InChI InChI=1S/C18H17N3O2S/c1-3-21-12-17(14-6-4-13(11-19)5-7-14)16-9-8-15(10-18(16)21)20-24(2,22)23/h4-10,12,20H,3H2,1-2H3
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4.23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human progesterone receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
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5.40n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin)


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50228078
PNG
((S)-N-(3-(1-cyclopropyl-1-(2,4-difluorophenyl)ethy...)
Show SMILES C[C@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1F
Show InChI InChI=1S/C20H20F2N2O2S/c1-20(12-6-7-12,15-9-8-13(21)10-17(15)22)16-11-23-19-14(16)4-3-5-18(19)24-27(2,25)26/h3-5,8-12,23-24H,6-7H2,1-2H3/t20-/m1/s1
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5.93n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245603
PNG
(CHEMBL4096207)
PDB
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6n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50228079
PNG
((R)-N-(3-(1-cyclopropyl-1-(4-fluorophenyl)ethyl)-1...)
Show SMILES C[C@](C1CC1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O2S/c1-20(13-6-7-13,14-8-10-15(21)11-9-14)17-12-22-19-16(17)4-3-5-18(19)23-26(2,24)25/h3-5,8-13,22-23H,6-7H2,1-2H3/t20-/m1/s1
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6.39n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]methyltrienolone from human glucocorticoid receptor expressed in HEK293 cells


ACS Med Chem Lett 2: 148-153 (2011)


Article DOI: 10.1021/ml100220b
BindingDB Entry DOI: 10.7270/Q2Z038G1
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054824
PNG
(CHEMBL144681 | {7-[Methyl-(3-piperidin-4-yl-propyl...)
Show SMILES CN(CCCC1CCNCC1)C(=O)c1ccc2NC(CC(O)=O)C(=O)N(CCc3ccccc3)Cc2c1
Show InChI InChI=1S/C29H38N4O4/c1-32(16-5-8-22-11-14-30-15-12-22)28(36)23-9-10-25-24(18-23)20-33(17-13-21-6-3-2-4-7-21)29(37)26(31-25)19-27(34)35/h2-4,6-7,9-10,18,22,26,30-31H,5,8,11-17,19-20H2,1H3,(H,34,35)
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8n/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))
BDBM50059127
PNG
(CHEMBL74081 | [4-Methyl-3-oxo-7-(4-pyridin-4-yl-pi...)
Show SMILES CN1Cc2cc(ccc2NC(CC(O)=O)C1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C22H25N5O4/c1-25-14-16-12-15(2-3-18(16)24-19(22(25)31)13-20(28)29)21(30)27-10-8-26(9-11-27)17-4-6-23-7-5-17/h2-7,12,19,24H,8-11,13-14H2,1H3,(H,28,29)
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8n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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8.70n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A receptor (unknown origin)


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
PDB
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8.90n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50195683
PNG
(5-hydroxy-1-(4-hydroxy-3-iodo-5-methoxyphenyl)-7-(...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2cc(I)c(O)c(OC)c2)ccc1O |w:6.6,13.13|
Show InChI InChI=1S/C21H19IO6/c1-27-19-10-13(5-8-18(19)25)3-6-15(23)12-16(24)7-4-14-9-17(22)21(26)20(11-14)28-2/h3-11,25-26H,12H2,1-2H3
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9.37n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059129
PNG
(CHEMBL2369779 | N-{3-[8-Benzyl-5-isopropyl-3,6,9,1...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H40N8O6/c1-15(2)22-26(41)34-20(13-17-8-5-4-6-9-17)25(40)33-19(12-16(3)36)23(38)31-14-21(37)32-18(24(39)35-22)10-7-11-30-27(28)29/h4-6,8-9,15,18-20,22H,7,10-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,34,41)(H,35,39)(H4,28,29,30)/t18-,19-,20-,22-/m0/s1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059135
PNG
(((Z)-2,20-Diamino-8-benzyl-11-hydroxymethyl-4,7,10...)
Show SMILES N[C@H]1CCC\N=C(N)/NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r,t:5|
Show InChI InChI=1S/C26H37N9O9/c27-15-7-4-8-29-26(28)35-20(38)12-31-23(42)16(9-14-5-2-1-3-6-14)33-25(44)18(13-36)34-24(43)17(10-21(39)40)32-19(37)11-30-22(15)41/h1-3,5-6,15-18,36H,4,7-13,27H2,(H,30,41)(H,31,42)(H,32,37)(H,33,44)(H,34,43)(H,39,40)(H3,28,29,35,38)/t15-,16-,17-,18-/m0/s1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50375696
PNG
(CHEMBL269842)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(O)=O
Show InChI InChI=1S/C43H48FN5O7/c1-26-20-33(50)21-27(2)34(26)24-35(45)42(54)49-25-31-13-7-6-12-30(31)23-38(49)41(53)48-37(22-28-10-4-3-5-11-28)40(52)47-36(43(55)56)14-8-9-19-46-39(51)29-15-17-32(44)18-16-29/h3-7,10-13,15-18,20-21,35-38,50H,8-9,14,19,22-25,45H2,1-2H3,(H,46,51)(H,47,52)(H,48,53)(H,55,56)/t35-,36-,37-,38+/m0/s1
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13.2n/an/an/an/an/an/an/an/a



Stanford University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane


J Med Chem 51: 1817-23 (2008)


Article DOI: 10.1021/jm7014765
BindingDB Entry DOI: 10.7270/Q24T6K7K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245587
PNG
(CHEMBL4077064)
PDB
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14n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50115100
PNG
(CHEMBL3609171)
Show SMILES Clc1ccc(Nc2nc(nc3ccccc23)N2CCNCC2)cc1
Show InChI InChI=1S/C18H18ClN5/c19-13-5-7-14(8-6-13)21-17-15-3-1-2-4-16(15)22-18(23-17)24-11-9-20-10-12-24/h1-8,20H,9-12H2,(H,21,22,23)
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14n/an/an/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin hydrochloride from 5-HT2A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid...


Bioorg Med Chem Lett 25: 3970-4 (2015)


BindingDB Entry DOI: 10.7270/Q2CC12G9
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059136
PNG
(CHEMBL73078 | {(S)-7-[(1H-Benzoimidazol-2-ylmethyl...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50195682
PNG
(4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-buten-2-one...)
Show SMILES COc1cc(C=CC(C)=O)cc(I)c1O |w:5.4|
Show InChI InChI=1S/C11H11IO3/c1-7(13)3-4-8-5-9(12)11(14)10(6-8)15-2/h3-6,14H,1-2H3
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20.0n/an/an/an/an/an/an/an/a



Sungkyunkwan University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [125I]IMSB from beta amyloid protein 40


J Med Chem 49: 6111-9 (2006)


Article DOI: 10.1021/jm0607193
BindingDB Entry DOI: 10.7270/Q2J38TB2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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21n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059130
PNG
(CHEMBL74992 | {7-[(1H-Benzoimidazol-2-ylmethyl)-ca...)
Show SMILES CN1Cc2cc(ccc2NC(CC(O)=O)C1=O)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)
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24n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
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