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Compile Data Set for Download or QSAR

Found 2146 hits with Last Name = 'wilson' and Initial = 'b'   
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
Insulin receptor


(Homo sapiens (Human))		BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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PubMed
 1.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256480
PNG
(CHEMBL466397 | N-(2,6-difluorophenyl)-5-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2ccc(OC)c(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)
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 1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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 2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to insulin receptor by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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 5.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to IGF1R by liquid scintillation counting

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21726
PNG
(2-Trifluoromethyltetradecanoyl-CoA, 3)
Show SMILES CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(F)(F)F
Show InChI InChI=1S/C36H61F3N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(36(37,38)39)34(51)67-18-17-41-25(47)15-16-42-32(50)29(49)35(2,3)20-60-66(57,58)63-65(55,56)59-19-24-28(62-64(52,53)54)27(48)33(61-24)46-22-45-26-30(40)43-21-44-31(26)46/h21-24,27-29,33,48-49H,4-20H2,1-3H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t23?,24-,27-,28-,29?,33-/m1/s1
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 900 -35.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21729
PNG
(((2R,3S)-3-Fluoro-2-methylhexadecanoyl-CoA, 5)
Show SMILES CCCCCCCCCCCCC[C@H](F)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H67FN7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(39)25(2)37(51)67-20-19-41-28(47)17-18-42-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)46-24-45-29-33(40)43-23-44-34(29)46/h23-27,30-32,36,48-49H,5-22H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t25-,26+,27-,30-,31-,32?,36-/m1/s1
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 1.30E+3 -34.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21730
PNG
((2S,3R)-3-fluoro-2-methylhexadecanoyl-CoA, 6)
Show SMILES CCCCCCCCCCCCC[C@@H](F)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C38H67FN7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(39)25(2)37(51)67-20-19-41-28(47)17-18-42-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)46-24-45-29-33(40)43-23-44-34(29)46/h23-27,30-32,36,48-49H,5-22H2,1-4H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t25-,26+,27+,30+,31+,32?,36+/m0/s1
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 2.30E+3 -33.5n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))		BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12 |r|
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
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 3.70E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))		BDBM153700
PNG
(L-VC26)
Show SMILES CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1
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 3.80E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21731
PNG
(THC-CoA Analogue, 7)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@@H](C)CC[C@H](F)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C48H79FN7O20P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(57)17-26(47)18-32(36)58)7-10-31(49)25(2)45(64)80-16-15-51-35(60)12-14-52-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)56-23-55-37-41(50)53-22-54-42(37)56/h22-34,36,38-40,44,57-59,61-62H,7-21H2,1-6H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,36-,38+,39+,40?,44+,47-,48+/m0/s1
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 3.80E+3 -32.2n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
VIM-24


(Klebsiella pneumoniae (Enterobacteria))		BDBM153700
PNG
(L-VC26)
Show SMILES CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O |r|
Show InChI InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1
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 4.90E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21732
PNG
((R)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23-,26-,27-,28?,32-/m1/s1
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 5.40E+3 -31.3n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))		BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12 |r|
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
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 5.40E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
VIM-24


(Klebsiella pneumoniae (Enterobacteria))		BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12 |r|
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1
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 6.00E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
VIM-24


(Klebsiella pneumoniae (Enterobacteria))		BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12 |r|
Show InChI InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
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 1.10E+4n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
VIM-24


(Klebsiella pneumoniae (Enterobacteria))		BDBM153701
PNG
(D-VC26)
Show SMILES CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))		BDBM153701
PNG
(D-VC26)
Show SMILES CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
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 1.40E+4n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...

Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21733
PNG
((S)-ibuprofenoyl-CoA, 20)
Show SMILES CCC(C)c1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20-,23+,26+,27+,28?,32+/m0/s1
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 1.92E+4 -28.0n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21728
PNG
(2-Difluoromethylpentadecanoyl-CoA, 4)
Show SMILES CCCCCCCCCCCCCC(C(F)F)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C37H64F2N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24(31(38)39)36(51)67-19-18-41-26(47)16-17-42-34(50)30(49)37(2,3)21-60-66(57,58)63-65(55,56)59-20-25-29(62-64(52,53)54)28(48)35(61-25)46-23-45-27-32(40)43-22-44-33(27)46/h22-25,28-31,35,48-49H,4-21H2,1-3H3,(H,41,47)(H,42,50)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t24?,25-,28-,29-,30?,35-/m1/s1
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 2.00E+4 -27.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21735
PNG
(2-methyloctanoyl CoA, 21 | {[(2R,3S,4R,5R)-5-(6-am...)
Show SMILES CCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C30H52N7O17P3S/c1-5-6-7-8-9-18(2)29(42)58-13-12-32-20(38)10-11-33-27(41)24(40)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-23(53-55(43,44)45)22(39)28(52-19)37-17-36-21-25(31)34-16-35-26(21)37/h16-19,22-24,28,39-40H,5-15H2,1-4H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,22-,23-,24?,28-/m1/s1
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 4.50E+4 -25.8n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21734
PNG
((Rac)-ibuprofenoyl-CoA, 20 | racemic mixture)
Show SMILES CCC(C)c1ccc(cc1)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C34H52N7O17P3S/c1-6-19(2)21-7-9-22(10-8-21)20(3)33(46)62-14-13-36-24(42)11-12-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h7-10,17-20,23,26-28,32,43-44H,6,11-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19?,20?,23-,26-,27-,28?,32-/m1/s1
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 5.60E+4 -25.2n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Mus musculus)		BDBM50118213
PNG
(5'-UTP | CHEMBL336296 | H4utp | UTP | uridine 5'-(...)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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 1.28E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for galactosyltransferase inhibition was determined

J Med Chem 30: 1383-91 (1987)


BindingDB Entry DOI: 10.7270/Q2HX1D8H
More data for this
Ligand-Target Pair
Alpha-methylacyl-CoA racemase


(Rattus norvegicus (rat))		BDBM21736
PNG
(2-methylmyristoyl CoA, 22)
Show SMILES CCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24?,25-,28-,29-,30?,34-/m1/s1
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 1.37E+5 -22.9n/an/an/an/an/a7.037



University of Liverpool



Assay Description
AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...

J Med Chem 50: 2700-7 (2007)


Article DOI: 10.1021/jm0702377
BindingDB Entry DOI: 10.7270/Q2X065BT
More data for this
Ligand-Target Pair
N-acetyllactosaminide alpha-1,3-galactosyltransferase


(Mus musculus)		BDBM50367549
PNG
(CHEMBL604428)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)P(O)(=O)OP(O)(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H24N2O16P2/c18-3-5-8(20)10(22)12(24)14(32-5)34(26,27)33-35(28,29)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13?,14?/m1/s1
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 1.65E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for galactosyltransferase inhibition was determined

J Med Chem 30: 1383-91 (1987)


BindingDB Entry DOI: 10.7270/Q2HX1D8H
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256467
PNG
(CHEMBL448668 | N-(2,6-difluorophenyl)-3-(3-(2-(3-(...)
Show SMILES CN(C)CCOc1cccc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c1
Show InChI InChI=1S/C34H29F2N7O2/c1-42(2)18-19-45-25-11-6-10-24(21-25)38-34-37-16-15-28(39-34)32-30(40-29-14-3-4-17-43(29)32)22-8-5-9-23(20-22)33(44)41-31-26(35)12-7-13-27(31)36/h3-17,20-21H,18-19H2,1-2H3,(H,41,44)(H,37,38,39)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256469
PNG
((S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethyl...)
Show SMILES CN(C)C[C@H](O)COc1cccc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c1 |r|
Show InChI InChI=1S/C35H31F2N7O3/c1-43(2)20-25(45)21-47-26-11-6-10-24(19-26)39-35-38-16-15-29(40-35)33-31(41-30-14-3-4-17-44(30)33)22-8-5-9-23(18-22)34(46)42-32-27(36)12-7-13-28(32)37/h3-19,25,45H,20-21H2,1-2H3,(H,42,46)(H,38,39,40)/t25-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256474
PNG
((R)-N-(2,6-difluorophenyl)-3-(3-(2-(4-(4-(3-fluoro...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CC[C@@H](F)C1 |r|
Show InChI InChI=1S/C40H37F3N8O2/c1-53-34-23-29(49-20-15-28(16-21-49)50-19-14-27(41)24-50)11-12-32(34)45-40-44-17-13-33(46-40)38-36(47-35-10-2-3-18-51(35)38)25-6-4-7-26(22-25)39(52)48-37-30(42)8-5-9-31(37)43/h2-13,17-18,22-23,27-28H,14-16,19-21,24H2,1H3,(H,48,52)(H,44,45,46)/t27-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256475
PNG
(CHEMBL449110 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C41H41F2N9O2/c1-49-21-23-51(24-22-49)29-15-19-50(20-16-29)30-12-13-33(35(26-30)54-2)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256473
PNG
(CHEMBL502198 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C40H38F2N8O2/c1-52-34-25-29(49-22-16-28(17-23-49)48-19-4-5-20-48)13-14-32(34)44-40-43-18-15-33(45-40)38-36(46-35-12-2-3-21-50(35)38)26-8-6-9-27(24-26)39(51)47-37-30(41)10-7-11-31(37)42/h2-3,6-15,18,21,24-25,28H,4-5,16-17,19-20,22-23H2,1H3,(H,47,51)(H,43,44,45)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256472
PNG
(CHEMBL502652 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C40H38F2N8O3/c1-52-34-25-29(48-18-14-28(15-19-48)49-20-22-53-23-21-49)11-12-32(34)44-40-43-16-13-33(45-40)38-36(46-35-10-2-3-17-50(35)38)26-6-4-7-27(24-26)39(51)47-37-30(41)8-5-9-31(37)42/h2-13,16-17,24-25,28H,14-15,18-23H2,1H3,(H,47,51)(H,43,44,45)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256470
PNG
(3-(3-(2-(4-(1,4'-bipiperidin-1'-yl)phenylamino)pyr...)
Show SMILES Fc1cccc(F)c1NC(=O)c1cccc(c1)-c1nc2ccccn2c1-c1ccnc(Nc2ccc(cc2)N2CCC(CC2)N2CCCCC2)n1
Show InChI InChI=1S/C40H38F2N8O/c41-32-10-7-11-33(42)37(32)47-39(51)28-9-6-8-27(26-28)36-38(50-23-5-2-12-35(50)46-36)34-17-20-43-40(45-34)44-29-13-15-30(16-14-29)49-24-18-31(19-25-49)48-21-3-1-4-22-48/h2,5-17,20,23,26,31H,1,3-4,18-19,21-22,24-25H2,(H,47,51)(H,43,44,45)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256471
PNG
(3-(3-(2-(4-(1,4'-bipiperidin-1'-yl)-2-methoxypheny...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C41H40F2N8O2/c1-53-35-26-30(50-23-17-29(18-24-50)49-20-4-2-5-21-49)14-15-33(35)45-41-44-19-16-34(46-41)39-37(47-36-13-3-6-22-51(36)39)27-9-7-10-28(25-27)40(52)48-38-31(42)11-8-12-32(38)43/h3,6-16,19,22,25-26,29H,2,4-5,17-18,20-21,23-24H2,1H3,(H,48,52)(H,44,45,46)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256410
PNG
(CHEMBL447668 | N-(2,6-difluorophenyl)-3-(3-(2-(3-(...)
Show SMILES CN(C)CCCc1ccc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)cc1
Show InChI InChI=1S/C35H31F2N7O/c1-43(2)20-7-8-23-14-16-26(17-15-23)39-35-38-19-18-29(40-35)33-31(41-30-13-3-4-21-44(30)33)24-9-5-10-25(22-24)34(45)42-32-27(36)11-6-12-28(32)37/h3-6,9-19,21-22H,7-8,20H2,1-2H3,(H,42,45)(H,38,39,40)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544399
PNG
(CHEMBL4638273)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(-c2ccc(cc2)N2CCNCC2)c1C#N
Show InChI InChI=1S/C25H26N4O3/c1-30-23-12-18(13-24(31-2)25(23)32-3)22-16-28-15-21(20(22)14-26)17-4-6-19(7-5-17)29-10-8-27-9-11-29/h4-7,12-13,15-16,27H,8-11H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256477
PNG
(3-(3-(2-(4-(4-(4-acetylpiperazin-1-yl)piperidin-1-...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C42H41F2N9O3/c1-27(54)50-21-23-52(24-22-50)30-15-19-51(20-16-30)31-12-13-34(36(26-31)56-2)46-42-45-17-14-35(47-42)40-38(48-37-11-3-4-18-53(37)40)28-7-5-8-29(25-28)41(55)49-39-32(43)9-6-10-33(39)44/h3-14,17-18,25-26,30H,15-16,19-24H2,1-2H3,(H,49,55)(H,45,46,47)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256468
PNG
(CHEMBL500003 | N-(2,6-difluorophenyl)-3-(3-(2-(4-(...)
Show SMILES Fc1cccc(F)c1NC(=O)c1cccc(c1)-c1nc2ccccn2c1-c1ccnc(Nc2ccc(CCN3CCOCC3)cc2)n1
Show InChI InChI=1S/C36H31F2N7O2/c37-28-7-4-8-29(38)33(28)43-35(46)26-6-3-5-25(23-26)32-34(45-17-2-1-9-31(45)42-32)30-14-16-39-36(41-30)40-27-12-10-24(11-13-27)15-18-44-19-21-47-22-20-44/h1-14,16-17,23H,15,18-22H2,(H,43,46)(H,39,40,41)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544408
PNG
(CHEMBL4641207)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(-c2ccc(cc2)N2CCN(CC2)C(=O)N(C)C)c1C
Show InChI InChI=1S/C28H34N4O4/c1-19-23(17-29-18-24(19)21-15-25(34-4)27(36-6)26(16-21)35-5)20-7-9-22(10-8-20)31-11-13-32(14-12-31)28(33)30(2)3/h7-10,15-18H,11-14H2,1-6H3
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Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256476
PNG
(CHEMBL454796 | N-(2,6-difluorophenyl)-3-(3-(2-(4-(...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1C[C@H](C)O[C@H](C)C1 |r|
Show InChI InChI=1S/C42H42F2N8O3/c1-26-24-51(25-27(2)55-26)30-16-20-50(21-17-30)31-13-14-34(36(23-31)54-3)46-42-45-18-15-35(47-42)40-38(48-37-12-4-5-19-52(37)40)28-8-6-9-29(22-28)41(53)49-39-32(43)10-7-11-33(39)44/h4-15,18-19,22-23,26-27,30H,16-17,20-21,24-25H2,1-3H3,(H,49,53)(H,45,46,47)/t26-,27+
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544414
PNG
(CHEMBL4641530)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(cc1)C1=CCNCC1 |t:28|
Show InChI InChI=1S/C26H28N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-9,13-16,27H,10-12H2,1-4H3
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Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256478
PNG
(CHEMBL507714 | N-(2,6-difluorophenyl)-3-(3-(2-(2-m...)
Show SMILES COc1cc(ccc1Nc1nccc(n1)-c1c(nc2ccccn12)-c1cccc(c1)C(=O)Nc1c(F)cccc1F)N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C41H41F2N9O4S/c1-56-35-26-30(49-19-15-29(16-20-49)50-21-23-51(24-22-50)57(2,54)55)12-13-33(35)45-41-44-17-14-34(46-41)39-37(47-36-11-3-4-18-52(36)39)27-7-5-8-28(25-27)40(53)48-38-31(42)9-6-10-32(38)43/h3-14,17-18,25-26,29H,15-16,19-24H2,1-2H3,(H,48,53)(H,44,45,46)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544419
PNG
(CHEMBL4647724)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(OC2CCN(C)CC2)cc1
Show InChI InChI=1S/C27H32N2O4/c1-18-23(19-6-8-21(9-7-19)33-22-10-12-29(2)13-11-22)16-28-17-24(18)20-14-25(30-3)27(32-5)26(15-20)31-4/h6-9,14-17,22H,10-13H2,1-5H3
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n/an/a 6n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50528194
PNG
(CHEMBL4517408)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3
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n/an/a 6n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 G328V mutant (unknown origin) expressed in HEK293 cells incubated for 2 hrs by Na...

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544418
PNG
(CHEMBL4648102)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(OC2CCNCC2)cc1
Show InChI InChI=1S/C26H30N2O4/c1-17-22(18-5-7-20(8-6-18)32-21-9-11-27-12-10-21)15-28-16-23(17)19-13-24(29-2)26(31-4)25(14-19)30-3/h5-8,13-16,21,27H,9-12H2,1-4H3
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Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256466
PNG
(CHEMBL444031 | N-(2,6-difluorophenyl)-3-(3-(2-(2,3...)
Show SMILES Fc1cccc(F)c1NC(=O)c1cccc(c1)-c1nc2ccccn2c1-c1ccnc(Nc2ccc3OCCOc3c2)n1
Show InChI InChI=1S/C32H22F2N6O3/c33-22-7-4-8-23(34)29(22)39-31(41)20-6-3-5-19(17-20)28-30(40-14-2-1-9-27(40)38-28)24-12-13-35-32(37-24)36-21-10-11-25-26(18-21)43-16-15-42-25/h1-14,17-18H,15-16H2,(H,39,41)(H,35,36,37)
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n/an/a 7n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50256479
PNG
(CHEMBL448929 | N-(2,6-difluorophenyl)-3-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C43H45F2N9O4S/c1-4-28-26-35(37(58-2)27-36(28)52-19-15-31(16-20-52)51-21-23-53(24-22-51)59(3,56)57)48-43-46-17-14-34(47-43)41-39(49-38-13-5-6-18-54(38)41)29-9-7-10-30(25-29)42(55)50-40-32(44)11-8-12-33(40)45/h5-14,17-18,25-27,31H,4,15-16,19-24H2,1-3H3,(H,50,55)(H,46,47,48)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged insulin receptor expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))		BDBM50256479
PNG
(CHEMBL448929 | N-(2,6-difluorophenyl)-3-(3-(2-(5-e...)
Show SMILES CCc1cc(Nc2nccc(n2)-c2c(nc3ccccn23)-c2cccc(c2)C(=O)Nc2c(F)cccc2F)c(OC)cc1N1CCC(CC1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C43H45F2N9O4S/c1-4-28-26-35(37(58-2)27-36(28)52-19-15-31(16-20-52)51-21-23-53(24-22-51)59(3,56)57)48-43-46-17-14-34(47-43)41-39(49-38-13-5-6-18-54(38)41)29-9-7-10-30(25-29)42(55)50-40-32(44)11-8-12-33(40)45/h5-14,17-18,25-27,31H,4,15-16,19-24H2,1-3H3,(H,50,55)(H,46,47,48)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged IGF1R (957-1367) (unknown origin) expressed in baculovirus by time-resolved fluorescence assay

Bioorg Med Chem Lett 19: 1004-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.058
BindingDB Entry DOI: 10.7270/Q24T6J8M
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544404
PNG
(CHEMBL4644571)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(cc1)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C28H35N3O3/c1-19(2)30-11-13-31(14-12-30)23-9-7-21(8-10-23)24-17-29-18-25(20(24)3)22-15-26(32-4)28(34-6)27(16-22)33-5/h7-10,15-19H,11-14H2,1-6H3
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n/an/a 7n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair
Activin receptor type-1


(Homo sapiens (Human))		BDBM50544413
PNG
(CHEMBL4633241)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(cc1)C1CCN(C)CC1
Show InChI InChI=1S/C27H32N2O3/c1-18-23(21-8-6-19(7-9-21)20-10-12-29(2)13-11-20)16-28-17-24(18)22-14-25(30-3)27(32-5)26(15-22)31-4/h6-9,14-17,20H,10-13H2,1-5H3
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n/an/a 7n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Activin receptor type-1


(Homo sapiens (Human))		BDBM50528194
PNG
(CHEMBL4517408)
Show SMILES COc1cc(cc(OC)c1OC)-c1cncc(c1C)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3
PDB

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n/an/a 7n/an/an/an/an/an/a



Ontario Institute for Cancer Research

Curated by ChEMBL


Assay Description
Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 Q207D mutant (unknown origin) expressed in HEK293 cells incubated for 2 hrs by Na...

J Med Chem 63: 10061-10085 (2020)


Article DOI: 10.1021/acs.jmedchem.0c01199
BindingDB Entry DOI: 10.7270/Q2VM4GV3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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