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Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'swaminathan' 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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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12n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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26n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP absent during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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39n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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46n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP absent during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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157n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP present during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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162n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP present during reaction by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50129807
PNG
(CHEMBL3627988)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1/C37H60N14O8S2/c1-19(52)29-36(59)48-25(9-4-5-12-38)34(57)50-28(30(41)53)18-61-60-17-23(40)31(54)44-14-11-22(39)32(55)47-26(10-6-13-45-37(42)43)33(56)49-27(35(58)51-29)16-21-15-20-7-2-3-8-24(20)46-21/h2-3,7-8,15,19,22-23,25-29,46,52H,4-6,9-14,16-18,38-40H2,1H3,(H2,41,53)(H,44,54)(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)(H4,42,43,45)/t19-,22-,23-,25-,26-,27-,28-,29-/s2
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468n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay


Bioorg Med Chem 23: 7264-73 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type E


(Clostridium botulinum)
BDBM50189883
PNG
(CHEMBL1999371)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C21H14O3/c22-20(18-7-3-4-8-19(18)21(23)24)14-9-10-17-15(12-14)11-13-5-1-2-6-16(13)17/h1-10,12H,11H2,(H,23,24)
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1.29E+3n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/E light chain using SNAP-25 as substrate after 15 mins by Dixon plot analysis


Bioorg Med Chem 24: 3978-3985 (2016)


BindingDB Entry DOI: 10.7270/Q2VT1V28
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052738
PNG
((2R,3R,4R,5R,6R,7R)-2,7-Dibenzyl-1,1-dioxo-3,6-bis...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](OCc2cncs2)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc2ccccc2)[C@@H]1OCc1cncs1
Show InChI InChI=1S/C28H30N2O6S3/c31-25-26(32)28(36-16-22-14-30-18-38-22)24(12-20-9-5-2-6-10-20)39(33,34)23(11-19-7-3-1-4-8-19)27(25)35-15-21-13-29-17-37-21/h1-10,13-14,17-18,23-28,31-32H,11-12,15-16H2/t23-,24-,25-,26-,27+,28+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052740
PNG
((2R,3R,4R,5R,6R,7R)-2,7-Dibenzyl-3,6-bis-benzyloxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C34H36O6S/c35-31-32(36)34(40-24-28-19-11-4-12-20-28)30(22-26-15-7-2-8-16-26)41(37,38)29(21-25-13-5-1-6-14-25)33(31)39-23-27-17-9-3-10-18-27/h1-20,29-36H,21-24H2/t29-,30-,31-,32-,33+,34+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052739
PNG
((2R,3R,4R,5R,6R,7R)-3,6-Bis-(3-amino-benzyloxy)-2,...)
Show SMILES Nc1cccc(CO[C@@H]2[C@H](O)[C@@H](O)[C@@H](OCc3cccc(N)c3)[C@@H](Cc3ccccc3)S(=O)(=O)[C@@H]2Cc2ccccc2)c1
Show InChI InChI=1S/C34H38N2O6S/c35-27-15-7-13-25(17-27)21-41-33-29(19-23-9-3-1-4-10-23)43(39,40)30(20-24-11-5-2-6-12-24)34(32(38)31(33)37)42-22-26-14-8-16-28(36)18-26/h1-18,29-34,37-38H,19-22,35-36H2/t29-,30-,31-,32-,33+,34+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212270
PNG
(6-(6-amino-5-methylpyrazin-2-yl)-N-(4-(4-(oxetan-3...)
Show SMILES Cc1ncc(nc1N)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1
Show InChI InChI=1S/C24H27N9O/c1-16-22(25)29-20(12-27-16)21-13-33-7-6-26-24(33)23(30-21)28-17-2-4-18(5-3-17)31-8-10-32(11-9-31)19-14-34-15-19/h2-7,12-13,19H,8-11,14-15H2,1H3,(H2,25,29)(H,28,30)
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n/an/a 6.20n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212270
PNG
(6-(6-amino-5-methylpyrazin-2-yl)-N-(4-(4-(oxetan-3...)
Show SMILES Cc1ncc(nc1N)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1
Show InChI InChI=1S/C24H27N9O/c1-16-22(25)29-20(12-27-16)21-13-33-7-6-26-24(33)23(30-21)28-17-2-4-18(5-3-17)31-8-10-32(11-9-31)19-14-34-15-19/h2-7,12-13,19H,8-11,14-15H2,1H3,(H2,25,29)(H,28,30)
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n/an/a 6.20n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212276
PNG
(2-(5-((6-(6-amino-5-methylpyrazin-2-yl)imidazo[1,2...)
Show SMILES Cc1ncc(nc1N)-c1cn2ccnc2c(Nc2ccc(N3CCN(CC3)C3COC3)c(OCCO)c2)n1
Show InChI InChI=1S/C26H31N9O3/c1-17-24(27)31-20(13-29-17)21-14-35-5-4-28-26(35)25(32-21)30-18-2-3-22(23(12-18)38-11-10-36)34-8-6-33(7-9-34)19-15-37-16-19/h2-5,12-14,19,36H,6-11,15-16H2,1H3,(H2,27,31)(H,30,32)
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n/an/a 8.70n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212276
PNG
(2-(5-((6-(6-amino-5-methylpyrazin-2-yl)imidazo[1,2...)
Show SMILES Cc1ncc(nc1N)-c1cn2ccnc2c(Nc2ccc(N3CCN(CC3)C3COC3)c(OCCO)c2)n1
Show InChI InChI=1S/C26H31N9O3/c1-17-24(27)31-20(13-29-17)21-14-35-5-4-28-26(35)25(32-21)30-18-2-3-22(23(12-18)38-11-10-36)34-8-6-33(7-9-34)19-15-37-16-19/h2-5,12-14,19,36H,6-11,15-16H2,1H3,(H2,27,31)(H,30,32)
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n/an/a 8.70n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212274
PNG
(2-(5-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazi...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(N3CCN(CC3)C3COC3)c(OCCO)c2)n1
Show InChI InChI=1S/C25H29N9O3/c26-23-13-27-12-19(30-23)20-14-34-4-3-28-25(34)24(31-20)29-17-1-2-21(22(11-17)37-10-9-35)33-7-5-32(6-8-33)18-15-36-16-18/h1-4,11-14,18,35H,5-10,15-16H2,(H2,26,30)(H,29,31)
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n/an/a 12.2n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212274
PNG
(2-(5-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]pyrazi...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(N3CCN(CC3)C3COC3)c(OCCO)c2)n1
Show InChI InChI=1S/C25H29N9O3/c26-23-13-27-12-19(30-23)20-14-34-4-3-28-25(34)24(31-20)29-17-1-2-21(22(11-17)37-10-9-35)33-7-5-32(6-8-33)18-15-36-16-18/h1-4,11-14,18,35H,5-10,15-16H2,(H2,26,30)(H,29,31)
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n/an/a 12.2n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212272
PNG
((R)-(4-(4-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]p...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCO[C@@H](CO)C2)n1
Show InChI InChI=1S/C21H22N8O2/c22-19-10-23-9-17(26-19)18-12-29-6-5-24-21(29)20(27-18)25-14-1-3-15(4-2-14)28-7-8-31-16(11-28)13-30/h1-6,9-10,12,16,30H,7-8,11,13H2,(H2,22,26)(H,25,27)/t16-/m1/s1
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n/an/a 13.3n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212272
PNG
((R)-(4-(4-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]p...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCO[C@@H](CO)C2)n1
Show InChI InChI=1S/C21H22N8O2/c22-19-10-23-9-17(26-19)18-12-29-6-5-24-21(29)20(27-18)25-14-1-3-15(4-2-14)28-7-8-31-16(11-28)13-30/h1-6,9-10,12,16,30H,7-8,11,13H2,(H2,22,26)(H,25,27)/t16-/m1/s1
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n/an/a 13.3n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212271
PNG
(6-(6-aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piper...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1
Show InChI InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
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n/an/a 13.5n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212271
PNG
(6-(6-aminopyrazin-2-yl)-N-(4-(4-(oxetan-3-yl)piper...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC2)C2COC2)n1
Show InChI InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
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n/an/a 13.5n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212275
PNG
(2-((4-(4-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]py...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC(CO)CO)CC2)n1
Show InChI InChI=1S/C24H29N9O2/c25-22-12-26-11-20(29-22)21-14-33-6-5-27-24(33)23(30-21)28-18-1-3-19(4-2-18)32-9-7-31(8-10-32)13-17(15-34)16-35/h1-6,11-12,14,17,34-35H,7-10,13,15-16H2,(H2,25,29)(H,28,30)
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n/an/a 14.5n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212275
PNG
(2-((4-(4-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]py...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCN(CC(CO)CO)CC2)n1
Show InChI InChI=1S/C24H29N9O2/c25-22-12-26-11-20(29-22)21-14-33-6-5-27-24(33)23(30-21)28-18-1-3-19(4-2-18)32-9-7-31(8-10-32)13-17(15-34)16-35/h1-6,11-12,14,17,34-35H,7-10,13,15-16H2,(H2,25,29)(H,28,30)
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n/an/a 14.5n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212279
PNG
(US9290505, 6-(5-amino-6-methylpyridin-3-yl)-N-(4-m...)
Show SMILES Cc1ncc(cc1N)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C22H23N7O/c1-15-19(23)12-16(13-25-15)20-14-29-7-6-24-22(29)21(27-20)26-17-2-4-18(5-3-17)28-8-10-30-11-9-28/h2-7,12-14H,8-11,23H2,1H3,(H,26,27)
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n/an/a 16n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212279
PNG
(US9290505, 6-(5-amino-6-methylpyridin-3-yl)-N-(4-m...)
Show SMILES Cc1ncc(cc1N)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C22H23N7O/c1-15-19(23)12-16(13-25-15)20-14-29-7-6-24-22(29)21(27-20)26-17-2-4-18(5-3-17)28-8-10-30-11-9-28/h2-7,12-14H,8-11,23H2,1H3,(H,26,27)
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n/an/a 16n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299488
PNG
(CHEMBL565467 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@H](N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,wD:14.15,c:5,20,22,t:2,(-3.88,-32.47,;-4.85,-33.66,;-4.3,-35.1,;-2.81,-35.51,;-2.73,-37.06,;-4.18,-37.6,;-5.15,-36.4,;-6.69,-36.47,;-7.4,-37.84,;-6.56,-39.14,;-8.93,-37.92,;-9.64,-39.29,;-8.8,-40.58,;-9.51,-41.95,;-11.05,-42.02,;-11.77,-43.39,;-11.89,-40.72,;-11.18,-39.36,;-1.37,-37.75,;-.08,-36.93,;-.15,-35.39,;-1.52,-34.68,;-1.59,-33.14,;-.29,-32.31,;-.37,-30.78,;.92,-29.94,;2.3,-30.65,;3.74,-30.11,;4.14,-28.62,;5.64,-28.24,;6.72,-29.34,;8.21,-28.95,;8.62,-27.47,;7.53,-26.37,;6.04,-26.76,;4.7,-31.31,;3.85,-32.59,;2.37,-32.19,;1.07,-33.02,)|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-17-32-28(25)35-26(23)36-29(38)39-22-11-8-20(30)9-12-22)34-21-10-13-24-19(14-21)15-33-37(24)16-18-6-4-3-5-7-18/h3-7,10,13-15,17,20,22,28H,2,8-9,11-12,16,30H2,1H3,(H,31,32,34)(H,35,36,38)/t20-,22-,28?
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299487
PNG
(CHEMBL565714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H33N9O2/c1-2-23-25-27(34-22-8-9-24-21(16-22)17-33-38(24)18-20-6-4-3-5-7-20)31-19-32-28(25)35-26(23)36-29(39)40-15-14-37-12-10-30-11-13-37/h3-9,16-17,19,28,30H,2,10-15,18H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 18n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299489
PNG
(CHEMBL567197 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,14.16,wD:14.15,c:5,21,23,t:2,(15.77,-33.64,;14.8,-34.84,;15.34,-36.28,;16.84,-36.68,;16.91,-38.23,;15.46,-38.78,;14.49,-37.57,;12.96,-37.65,;12.25,-39.02,;13.09,-40.31,;10.71,-39.09,;10.01,-40.46,;10.84,-41.75,;10.13,-43.12,;8.59,-43.19,;7.05,-43.18,;9.35,-44.52,;7.76,-41.89,;8.47,-40.53,;18.28,-38.93,;19.57,-38.1,;19.49,-36.56,;18.13,-35.85,;18.06,-34.31,;19.35,-33.48,;19.28,-31.95,;20.57,-31.12,;21.94,-31.82,;23.38,-31.28,;23.79,-29.8,;25.28,-29.41,;26.36,-30.51,;27.85,-30.13,;28.26,-28.64,;27.17,-27.54,;25.69,-27.93,;24.34,-32.49,;23.5,-33.77,;22.01,-33.36,;20.72,-34.19,)|
Show InChI InChI=1S/C30H34N8O2/c1-3-23-25-27(35-21-9-10-24-20(15-21)16-34-38(24)17-19-7-5-4-6-8-19)32-18-33-28(25)36-26(23)37-29(39)40-22-11-13-30(2,31)14-12-22/h4-10,15-16,18,22,28H,3,11-14,17,31H2,1-2H3,(H,32,33,35)(H,36,37,39)/t22-,28?,30+
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299489
PNG
(CHEMBL567197 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@@](C)(N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,14.16,wD:14.15,c:5,21,23,t:2,(15.77,-33.64,;14.8,-34.84,;15.34,-36.28,;16.84,-36.68,;16.91,-38.23,;15.46,-38.78,;14.49,-37.57,;12.96,-37.65,;12.25,-39.02,;13.09,-40.31,;10.71,-39.09,;10.01,-40.46,;10.84,-41.75,;10.13,-43.12,;8.59,-43.19,;7.05,-43.18,;9.35,-44.52,;7.76,-41.89,;8.47,-40.53,;18.28,-38.93,;19.57,-38.1,;19.49,-36.56,;18.13,-35.85,;18.06,-34.31,;19.35,-33.48,;19.28,-31.95,;20.57,-31.12,;21.94,-31.82,;23.38,-31.28,;23.79,-29.8,;25.28,-29.41,;26.36,-30.51,;27.85,-30.13,;28.26,-28.64,;27.17,-27.54,;25.69,-27.93,;24.34,-32.49,;23.5,-33.77,;22.01,-33.36,;20.72,-34.19,)|
Show InChI InChI=1S/C30H34N8O2/c1-3-23-25-27(35-21-9-10-24-20(15-21)16-34-38(24)17-19-7-5-4-6-8-19)32-18-33-28(25)36-26(23)37-29(39)40-22-11-13-30(2,31)14-12-22/h4-10,15-16,18,22,28H,3,11-14,17,31H2,1-2H3,(H,32,33,35)(H,36,37,39)/t22-,28?,30+
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n/an/a 20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299490
PNG
(CHEMBL567873 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299487
PNG
(CHEMBL565714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C29H33N9O2/c1-2-23-25-27(34-22-8-9-24-21(16-22)17-33-38(24)18-20-6-4-3-5-7-20)31-19-32-28(25)35-26(23)36-29(39)40-15-14-37-12-10-30-11-13-37/h3-9,16-17,19,28,30H,2,10-15,18H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299491
PNG
(CHEMBL583403 | [4-[[1-(3-fluorophenyl)methyl]-1H-i...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3cccc(F)c3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H29FN8O3/c1-2-22-24-26(31-16-32-27(24)35-25(22)36-28(38)40-15-21-14-39-9-8-30-21)34-20-6-7-23-18(11-20)12-33-37(23)13-17-4-3-5-19(29)10-17/h3-7,10-12,16,21,27,30H,2,8-9,13-15H2,1H3,(H,31,32,34)(H,35,36,38)/t21-,27?/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299492
PNG
(CHEMBL583218 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-10-12-30-13-11-20)34-22-8-9-24-21(14-22)15-33-37(24)16-19-6-4-3-5-7-19/h3-9,14-15,18,20,28,30H,2,10-13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299491
PNG
(CHEMBL583403 | [4-[[1-(3-fluorophenyl)methyl]-1H-i...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3cccc(F)c3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H29FN8O3/c1-2-22-24-26(31-16-32-27(24)35-25(22)36-28(38)40-15-21-14-39-9-8-30-21)34-20-6-7-23-18(11-20)12-33-37(23)13-17-4-3-5-19(29)10-17/h3-7,10-12,16,21,27,30H,2,8-9,13-15H2,1H3,(H,31,32,34)(H,35,36,38)/t21-,27?/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299488
PNG
(CHEMBL565467 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)O[C@H]1CC[C@H](N)CC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,wU:11.11,wD:14.15,c:5,20,22,t:2,(-3.88,-32.47,;-4.85,-33.66,;-4.3,-35.1,;-2.81,-35.51,;-2.73,-37.06,;-4.18,-37.6,;-5.15,-36.4,;-6.69,-36.47,;-7.4,-37.84,;-6.56,-39.14,;-8.93,-37.92,;-9.64,-39.29,;-8.8,-40.58,;-9.51,-41.95,;-11.05,-42.02,;-11.77,-43.39,;-11.89,-40.72,;-11.18,-39.36,;-1.37,-37.75,;-.08,-36.93,;-.15,-35.39,;-1.52,-34.68,;-1.59,-33.14,;-.29,-32.31,;-.37,-30.78,;.92,-29.94,;2.3,-30.65,;3.74,-30.11,;4.14,-28.62,;5.64,-28.24,;6.72,-29.34,;8.21,-28.95,;8.62,-27.47,;7.53,-26.37,;6.04,-26.76,;4.7,-31.31,;3.85,-32.59,;2.37,-32.19,;1.07,-33.02,)|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-17-32-28(25)35-26(23)36-29(38)39-22-11-8-20(30)9-12-22)34-21-10-13-24-19(14-21)15-33-37(24)16-18-6-4-3-5-7-18/h3-7,10,13-15,17,20,22,28H,2,8-9,11-12,16,30H2,1H3,(H,31,32,34)(H,35,36,38)/t20-,22-,28?
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n/an/a 23n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
HIV-1 Integrase


(Human immunodeficiency virus type 1)
BDBM23400
PNG
((2Z)-4-(3-benzylphenyl)-2-hydroxy-4-oxobut-2-enoic...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1
Show InChI InChI=1S/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,20,21)
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n/an/a 26n/an/an/an/a7.322



Gilead Sciences Inc.



Assay Description
In the 3-end joining assay, the biotinylated donor DNA was bound to streptavidin-coated plates, and integrase was added to each well to allow process...


J Mol Biol 380: 504-19 (2008)


Article DOI: 10.1016/j.jmb.2008.04.054
BindingDB Entry DOI: 10.7270/Q2707ZQF
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299493
PNG
(CHEMBL566350 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCCCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(34-23-11-12-25-22(17-23)18-33-38(25)19-21-9-5-3-6-10-21)31-20-32-29(26)35-27(24)36-30(39)40-16-15-37-13-7-4-8-14-37/h3,5-6,9-12,17-18,20,29H,2,4,7-8,13-16,19H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 28n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299494
PNG
(CHEMBL584714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCNC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-9-6-12-30-14-20)34-22-10-11-24-21(13-22)15-33-37(24)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,18,20,28,30H,2,6,9,12,14,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299495
PNG
(CHEMBL566559 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-22-10-6-7-13-30-22)34-21-11-12-24-20(14-21)15-33-37(24)16-19-8-4-3-5-9-19/h3-5,8-9,11-12,14-15,18,22,28,30H,2,6-7,10,13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299492
PNG
(CHEMBL583218 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-10-12-30-13-11-20)34-22-8-9-24-21(14-22)15-33-37(24)16-19-6-4-3-5-7-19/h3-9,14-15,18,20,28,30H,2,10-13,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212277
PNG
(US9290505, 6-(5-aminopyridin-3-yl)-N-(4-morpholino...)
Show SMILES Nc1cncc(c1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C21H21N7O/c22-16-11-15(12-23-13-16)19-14-28-6-5-24-21(28)20(26-19)25-17-1-3-18(4-2-17)27-7-9-29-10-8-27/h1-6,11-14H,7-10,22H2,(H,25,26)
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n/an/a 31n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM212277
PNG
(US9290505, 6-(5-aminopyridin-3-yl)-N-(4-morpholino...)
Show SMILES Nc1cncc(c1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C21H21N7O/c22-16-11-15(12-23-13-16)19-14-28-6-5-24-21(28)20(26-19)25-17-1-3-18(4-2-17)27-7-9-29-10-8-27/h1-6,11-14H,7-10,22H2,(H,25,26)
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n/an/a 31n/an/an/an/a7.025



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9504684 (2016)


BindingDB Entry DOI: 10.7270/Q2XS5TB7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50333373
PNG
(CHEMBL1645462 | [4-[[1-(3-fluorophenyl)methyl]-1H-...)
Show SMILES Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4n(Cc5cccc(F)c5)ncc4c3)c12 |r|
Show InChI InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299490
PNG
(CHEMBL567873 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |r,c:5,20,22,t:2|
Show InChI InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
CD63 antigen


(Homo sapiens (Human))
BDBM212272
PNG
((R)-(4-(4-((6-(6-aminopyrazin-2-yl)imidazo[1,2-a]p...)
Show SMILES Nc1cncc(n1)-c1cn2ccnc2c(Nc2ccc(cc2)N2CCO[C@@H](CO)C2)n1
Show InChI InChI=1S/C21H22N8O2/c22-19-10-23-9-17(26-19)18-12-29-6-5-24-21(29)20(27-18)25-14-1-3-15(4-2-14)28-7-8-31-16(11-28)13-30/h1-6,9-10,12,16,30H,7-8,11,13H2,(H2,22,26)(H,25,27)/t16-/m1/s1
MMDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 33n/an/an/an/a7.0n/a



Gilead Sciences, Inc.

US Patent


Assay Description
Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-ca...


US Patent US9290505 (2016)


BindingDB Entry DOI: 10.7270/Q2TB15RT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50299496
PNG
(CHEMBL578044 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCC1CCNCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(35-23-8-9-25-22(16-23)17-34-38(25)18-21-6-4-3-5-7-21)32-19-33-29(26)36-27(24)37-30(39)40-15-12-20-10-13-31-14-11-20/h3-9,16-17,19-20,29,31H,2,10-15,18H2,1H3,(H,32,33,35)(H,36,37,39)
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
HIV-1 Integrase


(Human immunodeficiency virus type 1)
BDBM23399
PNG
(4-{1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl}-2,4-...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
Show InChI InChI=1S/C15H12FNO4/c16-11-5-3-10(4-6-11)9-17-7-1-2-12(17)13(18)8-14(19)15(20)21/h1-7H,8-9H2,(H,20,21)
PDB
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Article
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n/an/a 37n/an/an/an/a7.322



Gilead Sciences Inc.



Assay Description
In the 3-end joining assay, the biotinylated donor DNA was bound to streptavidin-coated plates, and integrase was added to each well to allow process...


J Mol Biol 380: 504-19 (2008)


Article DOI: 10.1016/j.jmb.2008.04.054
BindingDB Entry DOI: 10.7270/Q2707ZQF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299493
PNG
(CHEMBL566350 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCCN1CCCCC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,21,23,t:2|
Show InChI InChI=1S/C30H34N8O2/c1-2-24-26-28(34-23-11-12-25-22(17-23)18-33-38(25)19-21-9-5-3-6-10-21)31-20-32-29(26)35-27(24)36-30(39)40-16-15-37-13-7-4-8-14-37/h3,5-6,9-12,17-18,20,29H,2,4,7-8,13-16,19H2,1H3,(H,31,32,34)(H,35,36,39)
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50299494
PNG
(CHEMBL584714 | {4-(1-Benzyl-1H-indazol-5-ylamino)-...)
Show SMILES CCC1=C2C(N=C1NC(=O)OCC1CCCNC1)N=CN=C2Nc1ccc2n(Cc3ccccc3)ncc2c1 |c:5,20,22,t:2|
Show InChI InChI=1S/C29H32N8O2/c1-2-23-25-27(31-18-32-28(25)35-26(23)36-29(38)39-17-20-9-6-12-30-14-20)34-22-10-11-24-21(13-22)15-33-37(24)16-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,15,18,20,28,30H,2,6,9,12,14,16-17H2,1H3,(H,31,32,34)(H,35,36,38)
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting


J Med Chem 52: 6527-30 (2009)


Article DOI: 10.1021/jm9010065
BindingDB Entry DOI: 10.7270/Q2542PH9
More data for this
Ligand-Target Pair
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