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Compile Data Set for Download or QSAR

Found 654 hits with Last Name = 'chakravarty' and Initial = 's'   
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
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50036833
PNG
(CHEMBL2371961 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES [#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-c2ccccc2-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C61H91N19O13/c62-40(17-8-23-69-59(63)64)51(85)74-41(18-9-24-70-60(65)66)54(88)77-26-11-21-46(77)56(90)79-31-36(82)29-47(79)53(87)72-30-48(83)73-43(28-34-12-2-1-3-13-34)52(86)76-44(33-81)55(89)78-27-22-35-14-4-5-15-37(35)49(78)57(91)80-32-39(38-16-6-7-20-45(38)80)50(84)75-42(58(92)93)19-10-25-71-61(67)68/h1-5,12-15,36,38-47,49,81-82H,6-11,16-33,62H2,(H,72,87)(H,73,83)(H,74,85)(H,75,84)(H,76,86)(H,92,93)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38?,39-,40-,41+,42+,43+,44+,45?,46+,47+,49-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50036833
PNG
(CHEMBL2371961 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES [#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-c2ccccc2-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-1-2)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C61H91N19O13/c62-40(17-8-23-69-59(63)64)51(85)74-41(18-9-24-70-60(65)66)54(88)77-26-11-21-46(77)56(90)79-31-36(82)29-47(79)53(87)72-30-48(83)73-43(28-34-12-2-1-3-13-34)52(86)76-44(33-81)55(89)78-27-22-35-14-4-5-15-37(35)49(78)57(91)80-32-39(38-16-6-7-20-45(38)80)50(84)75-42(58(92)93)19-10-25-71-61(67)68/h1-5,12-15,36,38-47,49,81-82H,6-11,16-33,62H2,(H,72,87)(H,73,83)(H,74,85)(H,75,84)(H,76,86)(H,92,93)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38?,39-,40-,41+,42+,43+,44+,45?,46+,47+,49-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards bradykinin receptor B2 using [3H]-bradykinin


J Med Chem 37: 1347-54 (1994)


BindingDB Entry DOI: 10.7270/Q200014T
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052513
PNG
(8-Methyl-3-(2-oxo-propyl)-1-phenethyl-1,3,8-triaza...)
Show SMILES CN1CCC2(CC1)N(CCc1ccccc1)CN(CC(C)=O)C2=O
Show InChI InChI=1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045210
PNG
(CHEMBL2370040 | D-Arg-Arg-Pro-Hyp-Calpha-methylGly...)
Show SMILES [#6][C@@]([#6]-c1ccccc1)([#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C62H93N19O13/c1-62(30-35-13-3-2-4-14-35,77-49(84)31-73-51(86)46-29-39(83)33-80(46)55(90)45-22-12-26-78(45)53(88)41(19-10-24-71-60(66)67)74-50(85)40(63)18-9-23-70-59(64)65)58(94)76-43(34-82)54(89)79-32-38-17-6-5-15-36(38)27-48(79)56(91)81-44-21-8-7-16-37(44)28-47(81)52(87)75-42(57(92)93)20-11-25-72-61(68)69/h2-6,13-15,17,37,39-48,82-83H,7-12,16,18-34,63H2,1H3,(H,73,86)(H,74,85)(H,75,87)(H,76,94)(H,77,84)(H,92,93)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t37?,39-,40+,41-,42-,43-,44?,45-,46-,47-,48+,62-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052512
PNG
(1-Cyclohexyl-8-methyl-3-(2-oxo-propyl)-1,3,8-triaz...)
Show SMILES CN1CCC2(CC1)N(CN(CC(C)=O)C2=O)C1CCCCC1
Show InChI InChI=1S/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3
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0.570n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045215
PNG
(CHEMBL2370010 | D-Arg-Arg-cyclo[Cys-Pro-Gly-Cys]-S...)
Show SMILES [H][C@@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6]2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C53H83N19O12S2/c54-32(13-5-17-61-51(55)56)42(75)66-33(14-6-18-62-52(57)58)43(76)69-37-27-86-85-26-36(65-40(74)22-64-45(78)38-16-8-20-70(38)48(37)81)44(77)68-35(25-73)47(80)71-23-29-10-2-1-9-28(29)21-39(71)49(82)72-24-30-11-3-4-12-31(30)41(72)46(79)67-34(50(83)84)15-7-19-63-53(59)60/h1-2,9-10,30-39,41,73H,3-8,11-27,54H2,(H,64,78)(H,65,74)(H,66,75)(H,67,79)(H,68,77)(H,69,76)(H,83,84)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t30?,31?,32-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50285024
PNG
(3-[3-(4-Carbamimidoyl-benzoylamino)-propionylamino...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C24H27N5O8/c25-21(26)14-3-5-15(6-4-14)22(34)27-10-9-19(31)28-17(12-20(32)33)23(35)29-18(24(36)37)11-13-1-7-16(30)8-2-13/h1-8,17-18,30H,9-12H2,(H3,25,26)(H,27,34)(H,28,31)(H,29,35)(H,32,33)(H,36,37)/t17-,18+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-SKF-107260 from alpha IIb beta3 integrin


Bioorg Med Chem Lett 5: 1941-1946 (1995)


Article DOI: 10.1016/0960-894X(95)00329-R
BindingDB Entry DOI: 10.7270/Q2Z60P2J
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50285023
PNG
((R)-3-[3-(4-Carbamimidoyl-benzoylamino)-propionyla...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C26H28N6O7/c27-23(28)14-5-7-15(8-6-14)24(36)29-10-9-21(33)31-19(12-22(34)35)25(37)32-20(26(38)39)11-16-13-30-18-4-2-1-3-17(16)18/h1-8,13,19-20,30H,9-12H2,(H3,27,28)(H,29,36)(H,31,33)(H,32,37)(H,34,35)(H,38,39)/t19-,20+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-SKF-107260 from alpha IIb beta3 integrin


Bioorg Med Chem Lett 5: 1941-1946 (1995)


Article DOI: 10.1016/0960-894X(95)00329-R
BindingDB Entry DOI: 10.7270/Q2Z60P2J
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052511
PNG
(8-Methyl-3-(2-oxo-propyl)-1-p-tolyl-1,3,8-triaza-s...)
Show SMILES CN1CCC2(CC1)N(CN(CC(C)=O)C2=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H25N3O2/c1-14-4-6-16(7-5-14)21-13-20(12-15(2)22)17(23)18(21)8-10-19(3)11-9-18/h4-7H,8-13H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052509
PNG
(1-Cyclohexylmethyl-8-methyl-3-(2-oxo-propyl)-1,3,8...)
Show SMILES CN1CCC2(CC1)N(CC1CCCCC1)CN(CC(C)=O)C2=O
Show InChI InChI=1S/C18H31N3O2/c1-15(22)12-20-14-21(13-16-6-4-3-5-7-16)18(17(20)23)8-10-19(2)11-9-18/h16H,3-14H2,1-2H3
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6.80n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052514
PNG
(8-Methyl-3-(2-oxo-propyl)-1-phenyl-1,3,8-triaza-sp...)
Show SMILES CN1CCC2(CC1)N(CN(CC(C)=O)C2=O)c1ccccc1
Show InChI InChI=1S/C17H23N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h3-7H,8-13H2,1-2H3
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7.70n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045211
PNG
(CHEMBL2370011 | D-Arg-Arg-cyclo[Cys-Pro-Gly-Phe-Cy...)
Show SMILES [H][C@@]12[#6]-[#6]-[#6]-[#7]1-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6]2=O)-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C59H87N19O11S2/c60-38(18-8-22-67-57(61)62)48(80)72-39(19-9-23-68-58(63)64)49(81)74-42-31-90-91-32-43(75-50(82)41(26-33-12-2-1-3-13-33)71-46(79)28-70-51(83)44-21-11-25-76(44)53(42)85)54(86)77-29-35-15-5-4-14-34(35)27-45(77)55(87)78-30-36-16-6-7-17-37(36)47(78)52(84)73-40(56(88)89)20-10-24-69-59(65)66/h1-5,12-15,36-45,47H,6-11,16-32,60H2,(H,70,83)(H,71,79)(H,72,80)(H,73,84)(H,74,81)(H,75,82)(H,88,89)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t36?,37?,38-,39+,40+,41+,42+,43+,44+,45-,47+/m1/s1
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15n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045213
PNG
(CHEMBL2370042 | D-Arg-Arg-Pro-Hyp-N-methylGly-Phe-...)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C62H93N19O13/c1-77(50(84)31-73-52(86)47-30-39(83)33-80(47)57(91)45-22-12-26-78(45)55(89)41(19-10-24-71-61(66)67)74-51(85)40(63)18-9-23-70-60(64)65)46(27-35-13-3-2-4-14-35)53(87)76-43(34-82)56(90)79-32-38-17-6-5-15-36(38)28-49(79)58(92)81-44-21-8-7-16-37(44)29-48(81)54(88)75-42(59(93)94)20-11-25-72-62(68)69/h2-6,13-15,17,37,39-49,82-83H,7-12,16,18-34,63H2,1H3,(H,73,86)(H,74,85)(H,75,88)(H,76,87)(H,93,94)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t37?,39-,40+,41-,42-,43-,44?,45-,46-,47-,48-,49+/m0/s1
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26n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052510
PNG
(8-Methyl-3-(2-oxo-propyl)-1-propyl-1,3,8-triaza-sp...)
Show SMILES CCCN1CN(CC(C)=O)C(=O)C11CCN(C)CC1
Show InChI InChI=1S/C14H25N3O2/c1-4-7-17-11-16(10-12(2)18)13(19)14(17)5-8-15(3)9-6-14/h4-11H2,1-3H3
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27n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045208
PNG
(CHEMBL2370028 | D-Arg-Arg-Pro-Hyp-Calpha-methylGly...)
Show SMILES [#6]-[#7](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C62H93N19O13/c1-77(56(90)49-30-39(83)32-80(49)57(91)46-22-12-26-78(46)54(88)41(19-10-24-71-61(66)67)74-51(85)40(63)18-9-23-70-60(64)65)33-50(84)73-43(27-35-13-3-2-4-14-35)52(86)76-44(34-82)55(89)79-31-38-17-6-5-15-36(38)28-48(79)58(92)81-45-21-8-7-16-37(45)29-47(81)53(87)75-42(59(93)94)20-11-25-72-62(68)69/h2-6,13-15,17,37,39-49,82-83H,7-12,16,18-34,63H2,1H3,(H,73,84)(H,74,85)(H,75,87)(H,76,86)(H,93,94)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t37?,39-,40+,41-,42-,43-,44-,45?,46-,47-,48+,49-/m0/s1
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31n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045212
PNG
(CHEMBL2370041 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES [#6]-[#6](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C62H93N19O13/c1-34(73-53(87)47-30-39(83)32-80(47)57(91)46-22-12-26-78(46)55(89)41(19-10-24-71-61(66)67)74-51(85)40(63)18-9-23-70-60(64)65)50(84)76-43(27-35-13-3-2-4-14-35)52(86)77-44(33-82)56(90)79-31-38-17-6-5-15-36(38)28-49(79)58(92)81-45-21-8-7-16-37(45)29-48(81)54(88)75-42(59(93)94)20-11-25-72-62(68)69/h2-6,13-15,17,34,37,39-49,82-83H,7-12,16,18-33,63H2,1H3,(H,73,87)(H,74,85)(H,75,88)(H,76,84)(H,77,86)(H,93,94)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t34?,37?,39-,40+,41-,42-,43-,44-,45?,46-,47-,48-,49+/m0/s1
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82n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50036834
PNG
(CHEMBL262639 | D-Arg-Arg-(12-aminododecanoyl)-Ser-...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2C1C(=O)N1CC(C2CCCCC12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C52H88N16O9/c53-37(20-14-27-61-50(54)55)45(72)65-38(21-15-28-62-51(56)57)46(73)60-26-13-7-5-3-1-2-4-6-8-24-42(70)64-40(32-69)47(74)67-30-25-33-17-9-10-18-34(33)43(67)48(75)68-31-36(35-19-11-12-23-41(35)68)44(71)66-39(49(76)77)22-16-29-63-52(58)59/h9-10,17-18,35-41,43,69H,1-8,11-16,19-32,53H2,(H,60,73)(H,64,70)(H,65,72)(H,66,71)(H,76,77)(H4,54,55,61)(H4,56,57,62)(H4,58,59,63)/t35?,36?,37-,38-,39-,40-,41?,43?/m0/s1
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360n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards bradykinin receptor B2 using [3H]-bradykinin


J Med Chem 37: 1347-54 (1994)


BindingDB Entry DOI: 10.7270/Q200014T
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045209
PNG
(CHEMBL2370038 | D-Arg-Arg-Pro-Hyp-N-methylGly-N-me...)
Show SMILES [#6]-[#7](-[#6]-[#6](=O)-[#7](-[#6])-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7]
Show InChI InChI=1S/C63H95N19O13/c1-77(57(91)50-31-40(84)33-81(50)58(92)46-23-13-27-79(46)55(89)42(20-11-25-72-62(67)68)74-52(86)41(64)19-10-24-71-61(65)66)34-51(85)78(2)47(28-36-14-4-3-5-15-36)53(87)76-44(35-83)56(90)80-32-39-18-7-6-16-37(39)29-49(80)59(93)82-45-22-9-8-17-38(45)30-48(82)54(88)75-43(60(94)95)21-12-26-73-63(69)70/h3-7,14-16,18,38,40-50,83-84H,8-13,17,19-35,64H2,1-2H3,(H,74,86)(H,75,88)(H,76,87)(H,94,95)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t38?,40-,41+,42-,43-,44-,45?,46-,47-,48-,49+,50-/m0/s1
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1.69E+3n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50045214
PNG
(CHEMBL2370035 | D-Arg-Arg-Pro-Hyp-Gly-N-methylPhe-...)
Show SMILES [#6]-[#6](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7][C@@]([#6])([#6]-c1ccccc1)[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C63H95N19O13/c1-35(74-52(87)47-30-40(84)33-81(47)56(91)46-23-13-27-79(46)54(89)42(20-11-25-72-61(67)68)75-51(86)41(64)19-10-24-71-60(65)66)50(85)78-63(2,31-36-14-4-3-5-15-36)59(95)77-44(34-83)55(90)80-32-39-18-7-6-16-37(39)28-49(80)57(92)82-45-22-9-8-17-38(45)29-48(82)53(88)76-43(58(93)94)21-12-26-73-62(69)70/h3-7,14-16,18,35,38,40-49,83-84H,8-13,17,19-34,64H2,1-2H3,(H,74,87)(H,75,86)(H,76,88)(H,77,95)(H,78,85)(H,93,94)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t35?,38?,40-,41+,42-,43-,44-,45?,46-,47-,48-,49+,63-/m0/s1
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3.03E+3n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240209
PNG
(CHEMBL4068526)
PDB
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n/an/a<0.5n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240227
PNG
(CHEMBL4084391)
PDB
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n/an/a 0.5n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase


Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323728
PNG
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a<0.5n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50323728
PNG
(2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazo...)
Show SMILES Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc23)nc2cccc(C)c2c1=O |(2.13,-14.38,;2.12,-12.84,;3.46,-12.06,;3.45,-10.52,;2.1,-9.75,;.77,-10.55,;.79,-12.08,;-.54,-12.85,;-.54,-14.41,;.81,-15.18,;.81,-16.72,;-.43,-17.63,;.05,-19.1,;-.74,-20.41,;-2.27,-20.38,;-3.06,-21.69,;-4.6,-21.66,;-2.32,-23.04,;-.78,-23.06,;-.03,-24.4,;.01,-21.74,;1.59,-19.09,;2.62,-20.22,;2.15,-21.69,;4.12,-19.9,;4.59,-18.43,;3.56,-17.3,;2.07,-17.63,;-1.87,-15.18,;-3.21,-14.41,;-4.55,-15.19,;-5.88,-14.42,;-5.87,-12.87,;-4.55,-12.1,;-4.56,-10.56,;-3.21,-12.87,;-1.88,-12.1,;-1.89,-10.56,)|
Show InChI InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-21(15)36-22(33-20-8-5-7-16(2)23(20)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-18(29)12-19(37)11-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)
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n/an/a 0.700n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) in presence of [gamma-32P]ATP by phosphorimaging assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240213
PNG
(CHEMBL4085366)
PDB
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n/an/a 0.900n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240224
PNG
(CHEMBL4095856)
PDB
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n/an/a 1n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240216
PNG
(CHEMBL4074076)
PDB
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n/an/a 1.70n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50199118
PNG
(CHEMBL3894825)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(=O)OCCCCCC(=O)NO)c(F)c1
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n/an/a 2n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as inhibition of fluorogenic peptide deacetylation


Bioorg Med Chem Lett 26: 5222-5228 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.058
BindingDB Entry DOI: 10.7270/Q29W0HFD
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240226
PNG
(CHEMBL4065459)
PDB
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n/an/a 2n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined


Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Activin receptor type-1B


(Homo sapiens (Human))
BDBM280366
PNG
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)
Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1
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n/an/a 2.70n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50201717
PNG
(CHEMBL3907591)
Show SMILES Nc1ncnc2n(nc(-c3cc(O)c(F)c(F)c3)c12)C1Cc2ccccc2C1
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Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50204832
PNG
(4-(2-(5-bromo-2-fluorophenyl)pteridin-4-ylamino)-N...)
Show SMILES Fc1ccc(Br)cc1-c1nc(Nc2ccncc2C(=O)NCCCN2CCCC2=O)c2nccnc2n1
Show InChI InChI=1S/C25H22BrFN8O2/c26-15-4-5-18(27)16(13-15)22-33-23-21(29-9-10-30-23)24(34-22)32-19-6-8-28-14-17(19)25(37)31-7-2-12-35-11-1-3-20(35)36/h4-6,8-10,13-14H,1-3,7,11-12H2,(H,31,37)(H,28,30,32,33,34)
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n/an/a 3.20n/an/an/an/an/an/a



Tibotec BVBA

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1


Bioorg Med Chem Lett 17: 1843-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.046
BindingDB Entry DOI: 10.7270/Q2JM2999
More data for this
Ligand-Target Pair
Activin receptor type-1B


(Homo sapiens (Human))
BDBM280369
PNG
(2-(5-chloro-2-fluorophenyl)-5-(propan-2-yl)-N-{7H-...)
Show SMILES COc1ccc(Cn2ccc3c(Nc4cc(ncc4C(C)C)-c4cc(Cl)ccc4F)ncnc23)cc1
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n/an/a 3.70n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Activin receptor type-1B


(Homo sapiens (Human))
BDBM280370
PNG
(2-(5-chloro-2-fluorophenyl)-5-(propan-2-yl)-N-{1H-...)
Show SMILES COc1ccc(Cn2ncc3c(Nc4cc(ncc4C(C)C)-c4cc(Cl)ccc4F)ncnc23)cc1
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n/an/a 3.70n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50201728
PNG
(CHEMBL3914552)
Show SMILES Nc1ncnc2n(nc(-c3cc(O)cc(Cl)c3)c12)C1Cc2ccccc2C1
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n/an/a 4n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240218
PNG
(CHEMBL4059858)
PDB
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n/an/a 4n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Activin receptor type-1B


(Homo sapiens (Human))
BDBM280365
PNG
(4-{[2-(5-chloro-2-fluorophenyl)-5-cyclopropylpyrid...)
Show SMILES C[C@H](O)CNC(=O)c1cnccc1Nc1cc(ncc1C1CC1)-c1cc(Cl)ccc1F |r|
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n/an/a 4.80n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) assessed as inhibition of fluorogenic peptide deacetylation


Bioorg Med Chem Lett 26: 5222-5228 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.058
BindingDB Entry DOI: 10.7270/Q29W0HFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50306491
PNG
(2-(6-chloro-5-((2R,5S)-4-(1-(4-fluorophenyl)ethyl)...)
Show SMILES CC(N1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H32ClFN4O3/c1-16-14-34(17(2)13-33(16)18(3)19-7-9-20(30)10-8-19)27(36)22-11-21-23(26(35)28(37)31(4)5)15-32(6)25(21)12-24(22)29/h7-12,15-18H,13-14H2,1-6H3/t16-,17+,18?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Scios inc

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 20: 828-31 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.091
BindingDB Entry DOI: 10.7270/Q22N52CF
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM280366
PNG
(2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-N-{1H-py...)
Show SMILES Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3[nH]ccc23)c(cn1)C1CC1
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n/an/a 6.10n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM280352
PNG
(N-(2-aminoethyl)-4-[[2-(5-chloro-2-fluoro-phenyl)-...)
Show SMILES CC(C)c1cnc(cc1Nc1ccncc1C(=O)NCCNC(=O)OC(C)(C)C)-c1cc(Cl)ccc1F
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Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50201716
PNG
(CHEMBL3942550)
Show SMILES Nc1ncnc2n(nc(-c3ccc(F)c(O)c3)c12)C1Cc2ccccc2C1
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n/an/a 7n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate after 20 mins by [gamma-33P]ATP based assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50201721
PNG
(CHEMBL3964073)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Br)c(O)c3)c12)C1Cc2ccccc2C1
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n/an/a 8n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM50201720
PNG
(CHEMBL3896635)
Show SMILES Nc1ncnc2n(nc(-c3cc(O)cc(F)c3)c12)C1Cc2ccccc2C1
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n/an/a 8n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) using biotinylated PIP2 as substrate in presence of streptavidin-APC by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM280369
PNG
(2-(5-chloro-2-fluorophenyl)-5-(propan-2-yl)-N-{7H-...)
Show SMILES COc1ccc(Cn2ccc3c(Nc4cc(ncc4C(C)C)-c4cc(Cl)ccc4F)ncnc23)cc1
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n/an/a 8.20n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50388180
PNG
(CHEMBL2057912)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Show InChI InChI=1S/C22H21N5O/c23-21-19-20(26-27(16-6-4-5-7-16)22(19)25-14-24-21)15-10-12-18(13-11-15)28-17-8-2-1-3-9-17/h1-3,8-14,16H,4-7H2,(H2,23,24,25)
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n/an/a 8.20n/an/an/an/an/an/a



Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by FRET assay


ACS Med Chem Lett 7: 1161-1166 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00356
BindingDB Entry DOI: 10.7270/Q29K4D6F
More data for this
Ligand-Target Pair
Activin receptor type-1B


(Homo sapiens (Human))
BDBM280340
PNG
((S)-4-(2-(5-chloro-2-fluorophenyl)-5-isopropylpyri...)
Show SMILES CC(C)c1cnc(cc1Nc1ccncc1C(=O)N[C@@H](C)CO)-c1cc(Cl)ccc1F |r|
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n/an/a 8.60n/an/an/an/an/an/a



Medivation Technologies LLC

US Patent




US Patent US10030004 (2018)


BindingDB Entry DOI: 10.7270/Q2QC05HQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50266947
PNG
(2-(6-chloro-5-((2R,5S)-4-(4-fluorobenzyl)-2,5-dime...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccc(F)cc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Scios inc

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 20: 828-31 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.091
BindingDB Entry DOI: 10.7270/Q22N52CF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50306493
PNG
(2-(5-((2R,5S)-4-benzhydryl-2,5-dimethylpiperazine-...)
Show SMILES C[C@H]1CN([C@H](C)CN1C(c1ccccc1)c1ccccc1)C(=O)c1cc2c(cn(C)c2cc1Cl)C(=O)C(=O)N(C)C |r|
Show InChI InChI=1S/C33H35ClN4O3/c1-21-19-38(22(2)18-37(21)30(23-12-8-6-9-13-23)24-14-10-7-11-15-24)32(40)26-16-25-27(31(39)33(41)35(3)4)20-36(5)29(25)17-28(26)34/h6-17,20-22,30H,18-19H2,1-5H3/t21-,22+/m0/s1
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Scios inc

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 20: 828-31 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.091
BindingDB Entry DOI: 10.7270/Q22N52CF
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240227
PNG
(CHEMBL4084391)
PDB
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n/an/a 9n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase


Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50240219
PNG
(CHEMBL4100838)
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n/an/a 9n/an/an/an/an/an/a



Integral BioSciences Pvt. Ltd

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2153-2160 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.064
BindingDB Entry DOI: 10.7270/Q2SX6GC2
More data for this
Ligand-Target Pair
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