Found 348 hits with Last Name = 'grant-young' and Initial = 'k' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Small conductance calcium-activated potassium channel protein 3
(Homo sapiens (Human)) | BDBM50260153
(Apamin | CHEMBL525408 | Octadecapeptide venom)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O |r,wU:83.102,47.101,13.138,4.3,33.34,88.89,78.79,67.68,107.109,116.118,125.127,wD:26.30,52.106,56.57,17.17,135.140,8.8,38.39,93.94,(27.83,-36.7,;27.83,-35.16,;26.49,-34.38,;29.15,-34.38,;29.15,-32.85,;30.49,-32.08,;31.8,-32.85,;31.8,-34.38,;33.14,-32.08,;33.14,-30.53,;34.47,-32.85,;35.8,-32.08,;35.8,-30.53,;40.01,-33.02,;41.6,-32.04,;43.23,-32.89,;43.23,-34.42,;44.54,-32.11,;44.54,-30.57,;45.89,-29.8,;45.89,-28.26,;44.54,-27.49,;47.21,-27.49,;45.89,-32.89,;48.48,-32.23,;48.91,-30.87,;50.38,-34.89,;52.13,-34.44,;53.01,-35.96,;51.84,-36.95,;50.38,-36.43,;48.34,-38.91,;48.77,-40.45,;46.11,-38.58,;46.11,-37.03,;44.16,-39.41,;42.33,-38.62,;42.33,-37.09,;40.7,-39.47,;40.7,-40.99,;39.37,-41.76,;39.37,-43.3,;38.05,-44.06,;38.05,-45.59,;38.29,-38.35,;35.39,-39.38,;35.39,-40.91,;34.06,-38.61,;40.93,-30.71,;40.94,-27.32,;39.36,-26.12,;39.37,-23.14,;38.05,-22.37,;36.72,-23.15,;35.39,-22.38,;35.4,-20.84,;34.06,-23.15,;34.06,-24.68,;32.73,-25.46,;32.73,-26.98,;31.4,-27.31,;30.08,-26.97,;28.36,-27.74,;30.08,-25.44,;32.73,-22.39,;31.4,-23.16,;31.41,-24.7,;28.69,-22.34,;28.69,-20.8,;30.02,-20.04,;30.02,-18.5,;31.34,-17.73,;31.34,-16.2,;32.68,-15.42,;30.02,-15.42,;26.07,-23.55,;26.08,-25.1,;27.41,-25.88,;23.8,-26.94,;22.48,-26.19,;23.83,-29.77,;25.16,-30.53,;26.5,-29.77,;25.16,-32.08,;23.84,-32.85,;23.84,-34.38,;24.76,-36.3,;26.09,-37.07,;26.09,-38.61,;24.77,-39.38,;27.42,-39.38,;27.42,-40.91,;28.75,-38.61,;30.09,-39.38,;30.09,-40.91,;31.42,-41.68,;31.42,-43.23,;32.75,-40.91,;31.41,-38.61,;31.41,-37.07,;32.73,-39.38,;26.5,-32.85,;27.83,-32.08,;27.83,-30.53,;38.04,-20.83,;36.7,-20.07,;39.36,-20.06,;39.36,-18.52,;38.03,-17.74,;38.03,-16.21,;36.71,-15.43,;36.71,-13.9,;35.38,-16.21,;40.7,-17.74,;40.69,-16.21,;42.03,-18.52,;43.37,-17.74,;43.37,-16.2,;44.7,-15.42,;44.7,-13.89,;46.03,-13.1,;43.36,-13.12,;44.71,-18.51,;44.7,-20.05,;46.04,-17.73,;47.37,-18.52,;48.68,-17.74,;50.05,-18.53,;50.21,-20.07,;51.72,-20.4,;52.48,-19.07,;51.47,-17.91,;47.36,-20.05,;48.68,-20.83,;46.03,-20.83,;40.01,-34.57,;38.67,-35.33,;41.74,-35.33,)| Show InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of Kca2.3 channel (unknown origin) expressed in HEK293 cells by electrophysiology assay |
Bioorg Med Chem Lett 18: 5694-7 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.026
BindingDB Entry DOI: 10.7270/Q2TM79Z6 |
More data for this
Ligand-Target Pair | |
Small conductance calcium-activated potassium channel protein 3
(Homo sapiens (Human)) | BDBM50260153
(Apamin | CHEMBL525408 | Octadecapeptide venom)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O |r,wU:83.102,47.101,13.138,4.3,33.34,88.89,78.79,67.68,107.109,116.118,125.127,wD:26.30,52.106,56.57,17.17,135.140,8.8,38.39,93.94,(27.83,-36.7,;27.83,-35.16,;26.49,-34.38,;29.15,-34.38,;29.15,-32.85,;30.49,-32.08,;31.8,-32.85,;31.8,-34.38,;33.14,-32.08,;33.14,-30.53,;34.47,-32.85,;35.8,-32.08,;35.8,-30.53,;40.01,-33.02,;41.6,-32.04,;43.23,-32.89,;43.23,-34.42,;44.54,-32.11,;44.54,-30.57,;45.89,-29.8,;45.89,-28.26,;44.54,-27.49,;47.21,-27.49,;45.89,-32.89,;48.48,-32.23,;48.91,-30.87,;50.38,-34.89,;52.13,-34.44,;53.01,-35.96,;51.84,-36.95,;50.38,-36.43,;48.34,-38.91,;48.77,-40.45,;46.11,-38.58,;46.11,-37.03,;44.16,-39.41,;42.33,-38.62,;42.33,-37.09,;40.7,-39.47,;40.7,-40.99,;39.37,-41.76,;39.37,-43.3,;38.05,-44.06,;38.05,-45.59,;38.29,-38.35,;35.39,-39.38,;35.39,-40.91,;34.06,-38.61,;40.93,-30.71,;40.94,-27.32,;39.36,-26.12,;39.37,-23.14,;38.05,-22.37,;36.72,-23.15,;35.39,-22.38,;35.4,-20.84,;34.06,-23.15,;34.06,-24.68,;32.73,-25.46,;32.73,-26.98,;31.4,-27.31,;30.08,-26.97,;28.36,-27.74,;30.08,-25.44,;32.73,-22.39,;31.4,-23.16,;31.41,-24.7,;28.69,-22.34,;28.69,-20.8,;30.02,-20.04,;30.02,-18.5,;31.34,-17.73,;31.34,-16.2,;32.68,-15.42,;30.02,-15.42,;26.07,-23.55,;26.08,-25.1,;27.41,-25.88,;23.8,-26.94,;22.48,-26.19,;23.83,-29.77,;25.16,-30.53,;26.5,-29.77,;25.16,-32.08,;23.84,-32.85,;23.84,-34.38,;24.76,-36.3,;26.09,-37.07,;26.09,-38.61,;24.77,-39.38,;27.42,-39.38,;27.42,-40.91,;28.75,-38.61,;30.09,-39.38,;30.09,-40.91,;31.42,-41.68,;31.42,-43.23,;32.75,-40.91,;31.41,-38.61,;31.41,-37.07,;32.73,-39.38,;26.5,-32.85,;27.83,-32.08,;27.83,-30.53,;38.04,-20.83,;36.7,-20.07,;39.36,-20.06,;39.36,-18.52,;38.03,-17.74,;38.03,-16.21,;36.71,-15.43,;36.71,-13.9,;35.38,-16.21,;40.7,-17.74,;40.69,-16.21,;42.03,-18.52,;43.37,-17.74,;43.37,-16.2,;44.7,-15.42,;44.7,-13.89,;46.03,-13.1,;43.36,-13.12,;44.71,-18.51,;44.7,-20.05,;46.04,-17.73,;47.37,-18.52,;48.68,-17.74,;50.05,-18.53,;50.21,-20.07,;51.72,-20.4,;52.48,-19.07,;51.47,-17.91,;47.36,-20.05,;48.68,-20.83,;46.03,-20.83,;40.01,-34.57,;38.67,-35.33,;41.74,-35.33,)| Show InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay |
Bioorg Med Chem Lett 18: 5316-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.023
BindingDB Entry DOI: 10.7270/Q2N87BP1 |
More data for this
Ligand-Target Pair | |
Small conductance calcium-activated potassium channel protein 3
(Homo sapiens (Human)) | BDBM50260153
(Apamin | CHEMBL525408 | Octadecapeptide venom)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O |r,wU:83.102,47.101,13.138,4.3,33.34,88.89,78.79,67.68,107.109,116.118,125.127,wD:26.30,52.106,56.57,17.17,135.140,8.8,38.39,93.94,(27.83,-36.7,;27.83,-35.16,;26.49,-34.38,;29.15,-34.38,;29.15,-32.85,;30.49,-32.08,;31.8,-32.85,;31.8,-34.38,;33.14,-32.08,;33.14,-30.53,;34.47,-32.85,;35.8,-32.08,;35.8,-30.53,;40.01,-33.02,;41.6,-32.04,;43.23,-32.89,;43.23,-34.42,;44.54,-32.11,;44.54,-30.57,;45.89,-29.8,;45.89,-28.26,;44.54,-27.49,;47.21,-27.49,;45.89,-32.89,;48.48,-32.23,;48.91,-30.87,;50.38,-34.89,;52.13,-34.44,;53.01,-35.96,;51.84,-36.95,;50.38,-36.43,;48.34,-38.91,;48.77,-40.45,;46.11,-38.58,;46.11,-37.03,;44.16,-39.41,;42.33,-38.62,;42.33,-37.09,;40.7,-39.47,;40.7,-40.99,;39.37,-41.76,;39.37,-43.3,;38.05,-44.06,;38.05,-45.59,;38.29,-38.35,;35.39,-39.38,;35.39,-40.91,;34.06,-38.61,;40.93,-30.71,;40.94,-27.32,;39.36,-26.12,;39.37,-23.14,;38.05,-22.37,;36.72,-23.15,;35.39,-22.38,;35.4,-20.84,;34.06,-23.15,;34.06,-24.68,;32.73,-25.46,;32.73,-26.98,;31.4,-27.31,;30.08,-26.97,;28.36,-27.74,;30.08,-25.44,;32.73,-22.39,;31.4,-23.16,;31.41,-24.7,;28.69,-22.34,;28.69,-20.8,;30.02,-20.04,;30.02,-18.5,;31.34,-17.73,;31.34,-16.2,;32.68,-15.42,;30.02,-15.42,;26.07,-23.55,;26.08,-25.1,;27.41,-25.88,;23.8,-26.94,;22.48,-26.19,;23.83,-29.77,;25.16,-30.53,;26.5,-29.77,;25.16,-32.08,;23.84,-32.85,;23.84,-34.38,;24.76,-36.3,;26.09,-37.07,;26.09,-38.61,;24.77,-39.38,;27.42,-39.38,;27.42,-40.91,;28.75,-38.61,;30.09,-39.38,;30.09,-40.91,;31.42,-41.68,;31.42,-43.23,;32.75,-40.91,;31.41,-38.61,;31.41,-37.07,;32.73,-39.38,;26.5,-32.85,;27.83,-32.08,;27.83,-30.53,;38.04,-20.83,;36.7,-20.07,;39.36,-20.06,;39.36,-18.52,;38.03,-17.74,;38.03,-16.21,;36.71,-15.43,;36.71,-13.9,;35.38,-16.21,;40.7,-17.74,;40.69,-16.21,;42.03,-18.52,;43.37,-17.74,;43.37,-16.2,;44.7,-15.42,;44.7,-13.89,;46.03,-13.1,;43.36,-13.12,;44.71,-18.51,;44.7,-20.05,;46.04,-17.73,;47.37,-18.52,;48.68,-17.74,;50.05,-18.53,;50.21,-20.07,;51.72,-20.4,;52.48,-19.07,;51.47,-17.91,;47.36,-20.05,;48.68,-20.83,;46.03,-20.83,;40.01,-34.57,;38.67,-35.33,;41.74,-35.33,)| Show InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.168 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of Kca2.3 channel (unknown origin) expressed in HEK293 cells by thallium flux assay |
Bioorg Med Chem Lett 18: 5694-7 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.026
BindingDB Entry DOI: 10.7270/Q2TM79Z6 |
More data for this
Ligand-Target Pair | |
Small conductance calcium-activated potassium channel protein 3
(Homo sapiens (Human)) | BDBM50260153
(Apamin | CHEMBL525408 | Octadecapeptide venom)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O |r,wU:83.102,47.101,13.138,4.3,33.34,88.89,78.79,67.68,107.109,116.118,125.127,wD:26.30,52.106,56.57,17.17,135.140,8.8,38.39,93.94,(27.83,-36.7,;27.83,-35.16,;26.49,-34.38,;29.15,-34.38,;29.15,-32.85,;30.49,-32.08,;31.8,-32.85,;31.8,-34.38,;33.14,-32.08,;33.14,-30.53,;34.47,-32.85,;35.8,-32.08,;35.8,-30.53,;40.01,-33.02,;41.6,-32.04,;43.23,-32.89,;43.23,-34.42,;44.54,-32.11,;44.54,-30.57,;45.89,-29.8,;45.89,-28.26,;44.54,-27.49,;47.21,-27.49,;45.89,-32.89,;48.48,-32.23,;48.91,-30.87,;50.38,-34.89,;52.13,-34.44,;53.01,-35.96,;51.84,-36.95,;50.38,-36.43,;48.34,-38.91,;48.77,-40.45,;46.11,-38.58,;46.11,-37.03,;44.16,-39.41,;42.33,-38.62,;42.33,-37.09,;40.7,-39.47,;40.7,-40.99,;39.37,-41.76,;39.37,-43.3,;38.05,-44.06,;38.05,-45.59,;38.29,-38.35,;35.39,-39.38,;35.39,-40.91,;34.06,-38.61,;40.93,-30.71,;40.94,-27.32,;39.36,-26.12,;39.37,-23.14,;38.05,-22.37,;36.72,-23.15,;35.39,-22.38,;35.4,-20.84,;34.06,-23.15,;34.06,-24.68,;32.73,-25.46,;32.73,-26.98,;31.4,-27.31,;30.08,-26.97,;28.36,-27.74,;30.08,-25.44,;32.73,-22.39,;31.4,-23.16,;31.41,-24.7,;28.69,-22.34,;28.69,-20.8,;30.02,-20.04,;30.02,-18.5,;31.34,-17.73,;31.34,-16.2,;32.68,-15.42,;30.02,-15.42,;26.07,-23.55,;26.08,-25.1,;27.41,-25.88,;23.8,-26.94,;22.48,-26.19,;23.83,-29.77,;25.16,-30.53,;26.5,-29.77,;25.16,-32.08,;23.84,-32.85,;23.84,-34.38,;24.76,-36.3,;26.09,-37.07,;26.09,-38.61,;24.77,-39.38,;27.42,-39.38,;27.42,-40.91,;28.75,-38.61,;30.09,-39.38,;30.09,-40.91,;31.42,-41.68,;31.42,-43.23,;32.75,-40.91,;31.41,-38.61,;31.41,-37.07,;32.73,-39.38,;26.5,-32.85,;27.83,-32.08,;27.83,-30.53,;38.04,-20.83,;36.7,-20.07,;39.36,-20.06,;39.36,-18.52,;38.03,-17.74,;38.03,-16.21,;36.71,-15.43,;36.71,-13.9,;35.38,-16.21,;40.7,-17.74,;40.69,-16.21,;42.03,-18.52,;43.37,-17.74,;43.37,-16.2,;44.7,-15.42,;44.7,-13.89,;46.03,-13.1,;43.36,-13.12,;44.71,-18.51,;44.7,-20.05,;46.04,-17.73,;47.37,-18.52,;48.68,-17.74,;50.05,-18.53,;50.21,-20.07,;51.72,-20.4,;52.48,-19.07,;51.47,-17.91,;47.36,-20.05,;48.68,-20.83,;46.03,-20.83,;40.01,-34.57,;38.67,-35.33,;41.74,-35.33,)| Show InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1 | PDB
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| n/a | n/a | 0.168 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay |
Bioorg Med Chem Lett 18: 5316-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.023
BindingDB Entry DOI: 10.7270/Q2N87BP1 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474518
(US10882844, Example 1001)Show SMILES CN1CCC(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C41H42ClN5O5/c1-26-31(6-5-7-33(26)30-9-10-37-35(18-30)45-40(52-37)29-11-14-46(2)15-12-29)25-51-39-19-38(50-24-28-16-27(20-43)21-44-22-28)32(17-34(39)42)23-47-13-4-3-8-36(47)41(48)49/h5-7,9-10,16-19,21-22,29,36H,3-4,8,11-15,23-25H2,1-2H3,(H,48,49)/t36-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474557
(US10882844, Example 1017)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CCOCC1 |r| Show InChI InChI=1S/C40H39ClN4O6/c1-25-30(5-4-6-32(25)29-8-9-36-34(17-29)44-39(51-36)28-10-13-48-14-11-28)24-50-38-18-37(49-23-27-15-26(19-42)20-43-21-27)31(16-33(38)41)22-45-12-3-2-7-35(45)40(46)47/h4-6,8-9,15-18,20-21,28,35H,2-3,7,10-14,22-24H2,1H3,(H,46,47)/t35-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474547
(US10882844, Example 1012)Show SMILES CCN(CC)C1CCC(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r,wD:47.52,(-13.22,-.12,;-13.99,-1.45,;-13.22,-2.78,;-13.99,-4.12,;-13.22,-5.45,;-11.68,-2.78,;-10.91,-1.45,;-9.37,-1.45,;-8.6,-2.78,;-9.37,-4.12,;-10.91,-4.12,;-7.06,-2.78,;-6.15,-4.03,;-4.69,-3.55,;-3.35,-4.32,;-2.02,-3.55,;-2.02,-2.01,;-3.35,-1.24,;-4.69,-2.01,;-6.15,-1.54,;-.68,-4.32,;-.68,-5.86,;.65,-6.63,;1.98,-5.86,;1.98,-4.32,;3.32,-3.55,;4.65,-4.32,;5.98,-3.55,;5.98,-2.01,;7.32,-1.24,;7.32,.3,;5.98,1.07,;5.98,2.61,;4.65,3.38,;4.65,4.92,;5.98,5.69,;7.39,5,;7.32,3.38,;8.72,5.79,;10.04,6.58,;8.65,-2.01,;9.98,-1.24,;11.32,-2.01,;11.32,-3.55,;12.65,-4.32,;13.99,-3.55,;13.99,-2.01,;12.65,-1.24,;12.65,.3,;11.32,1.07,;13.99,1.07,;8.65,-3.55,;7.32,-4.32,;7.32,-5.86,;.65,-3.55,;.65,-2.01,)| Show InChI InChI=1S/C45H50ClN5O5/c1-4-50(5-2)36-15-12-32(13-16-36)44-49-39-21-33(14-17-41(39)56-44)37-10-8-9-34(29(37)3)28-55-43-22-42(54-27-31-19-30(23-47)24-48-25-31)35(20-38(43)46)26-51-18-7-6-11-40(51)45(52)53/h8-10,14,17,19-22,24-25,32,36,40H,4-7,11-13,15-16,18,26-28H2,1-3H3,(H,52,53)/t32?,36?,40-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474556
(US10882844, Example 1016)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CCN(CC(O)=O)CC1 |r| Show InChI InChI=1S/C42H42ClN5O7/c1-26-31(5-4-6-33(26)30-8-9-37-35(17-30)46-41(55-37)29-10-13-47(14-11-29)23-40(49)50)25-54-39-18-38(53-24-28-15-27(19-44)20-45-21-28)32(16-34(39)43)22-48-12-3-2-7-36(48)42(51)52/h4-6,8-9,15-18,20-21,29,36H,2-3,7,10-14,22-25H2,1H3,(H,49,50)(H,51,52)/t36-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477028
(US10882844, Example 2006)Show SMILES C[C@@H]1C[C@H](N)CN1c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CNC(C)(CO)CO)cc2Cl)c1C |r| Show InChI InChI=1S/C38H41ClN6O5/c1-23-9-30(41)18-45(23)37-44-33-12-27(7-8-34(33)50-37)31-6-4-5-28(24(31)2)20-49-36-13-35(48-19-26-10-25(14-40)15-42-16-26)29(11-32(36)39)17-43-38(3,21-46)22-47/h4-8,10-13,15-16,23,30,43,46-47H,9,17-22,41H2,1-3H3/t23-,30+/m1/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474561
(US10882844, Example 1020)Show SMILES CN1CCC(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN[C@](C)(CO)C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C39H40ClN5O6/c1-24-29(5-4-6-31(24)28-7-8-34-33(15-28)44-37(51-34)27-9-11-45(3)12-10-27)22-50-36-16-35(49-21-26-13-25(17-41)18-42-19-26)30(14-32(36)40)20-43-39(2,23-46)38(47)48/h4-8,13-16,18-19,27,43,46H,9-12,20-23H2,1-3H3,(H,47,48)/t39-/m1/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474566
((S)-1-(2-(4-carboxycyclohexyl)benzo[d]oxazol-5-yl)...)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CCC(CC1)C(O)=O |r,wD:25.27,(.65,-2.06,;.65,-3.6,;1.98,-4.37,;3.32,-3.6,;4.65,-4.37,;5.98,-3.6,;5.98,-2.06,;7.32,-1.29,;7.32,.25,;5.98,1.02,;5.98,2.56,;4.65,3.33,;4.65,4.87,;5.98,5.64,;7.37,4.89,;7.32,3.33,;8.7,5.66,;10.03,6.43,;8.65,-2.06,;9.98,-1.29,;11.32,-2.06,;11.32,-3.6,;12.65,-4.37,;13.99,-3.6,;13.99,-2.06,;12.65,-1.29,;12.65,.25,;11.32,1.02,;13.99,1.02,;8.65,-3.6,;7.32,-4.37,;7.32,-5.91,;1.98,-5.91,;.65,-6.68,;-.68,-5.91,;-.68,-4.37,;-2.02,-3.6,;-2.02,-2.06,;-3.35,-1.29,;-4.69,-2.06,;-6.15,-1.59,;-7.06,-2.83,;-6.15,-4.08,;-4.69,-3.6,;-3.35,-4.37,;-8.6,-2.83,;-9.37,-1.5,;-10.91,-1.5,;-11.68,-2.83,;-10.91,-4.17,;-9.37,-4.17,;-13.22,-2.83,;-13.99,-1.5,;-13.99,-4.17,)| Show InChI InChI=1S/C42H41ClN4O7/c1-25-31(5-4-6-33(25)30-12-13-37-35(17-30)46-40(54-37)28-8-10-29(11-9-28)41(48)49)24-53-39-18-38(52-23-27-15-26(19-44)20-45-21-27)32(16-34(39)43)22-47-14-3-2-7-36(47)42(50)51/h4-6,12-13,15-18,20-21,28-29,36H,2-3,7-11,14,22-24H2,1H3,(H,48,49)(H,50,51)/t28?,29?,36-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477014
(US10882844, Example 1030)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2ncc(nc2c1)C1=CCNCC1 |r,t:52| Show InChI InChI=1S/C41H39ClN6O4/c1-26-31(5-4-6-33(26)30-8-9-35-36(17-30)47-37(22-46-35)29-10-12-44-13-11-29)25-52-40-18-39(51-24-28-15-27(19-43)20-45-21-28)32(16-34(40)42)23-48-14-3-2-7-38(48)41(49)50/h4-6,8-10,15-18,20-22,38,44H,2-3,7,11-14,23-25H2,1H3,(H,49,50)/t38-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477026
(US10882844, Example 2003)Show SMILES C[C@@H]1C[C@H](N)CN1c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CNC(CO)CO)cc2Cl)c1C |r| Show InChI InChI=1S/C37H39ClN6O5/c1-22-8-29(40)17-44(22)37-43-33-11-26(6-7-34(33)49-37)31-5-3-4-27(23(31)2)21-48-36-12-35(47-20-25-9-24(13-39)14-41-15-25)28(10-32(36)38)16-42-30(18-45)19-46/h3-7,9-12,14-15,22,29-30,42,45-46H,8,16-21,40H2,1-2H3/t22-,29+/m1/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477027
(US10882844, Example 2004)Show SMILES CN[C@H]1C[C@@H](C)N(C1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN(C)C(C)(CO)CO)cc2Cl)c1C |r| Show InChI InChI=1S/C40H45ClN6O5/c1-25-11-32(43-4)20-47(25)39-45-35-14-29(9-10-36(35)52-39)33-8-6-7-30(26(33)2)22-51-38-15-37(50-21-28-12-27(16-42)17-44-18-28)31(13-34(38)41)19-46(5)40(3,23-48)24-49/h6-10,12-15,17-18,25,32,43,48-49H,11,19-24H2,1-5H3/t25-,32+/m1/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477031
(US10882844, Example 2009)Show SMILES CN1CCN(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CNC(C)(CO)CO)cc2Cl)c1C Show InChI InChI=1S/C38H41ClN6O5/c1-25-29(5-4-6-31(25)28-7-8-34-33(15-28)43-37(50-34)45-11-9-44(3)10-12-45)22-49-36-16-35(48-21-27-13-26(17-40)18-41-19-27)30(14-32(36)39)20-42-38(2,23-46)24-47/h4-8,13-16,18-19,42,46-47H,9-12,20-24H2,1-3H3 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477037
(US10882844, Example 2015)Show SMILES CN(Cc1cc(Cl)c(OCc2cccc(c2C)-c2ccc3oc(nc3c2)N2CCN(C)CC2)cc1OCc1cncc(c1)C#N)C(C)(CO)CO Show InChI InChI=1S/C39H43ClN6O5/c1-26-30(6-5-7-32(26)29-8-9-35-34(16-29)43-38(51-35)46-12-10-44(3)11-13-46)23-50-37-17-36(49-22-28-14-27(18-41)19-42-20-28)31(15-33(37)40)21-45(4)39(2,24-47)25-48/h5-9,14-17,19-20,47-48H,10-13,21-25H2,1-4H3 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477039
(US10882844, Example 2017)Show SMILES CN(Cc1cc(Cl)c(OCc2cccc(c2C)-c2ccc3oc(nc3c2)N2CCN(C)CC2)cc1OCc1cncc(c1)C#N)[C@@](C)(CO)C(O)=O |r| Show InChI InChI=1S/C39H41ClN6O6/c1-25-29(6-5-7-31(25)28-8-9-34-33(16-28)43-38(52-34)46-12-10-44(3)11-13-46)23-51-36-17-35(50-22-27-14-26(18-41)19-42-20-27)30(15-32(36)40)21-45(4)39(2,24-47)37(48)49/h5-9,14-17,19-20,47H,10-13,21-24H2,1-4H3,(H,48,49)/t39-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474543
(US10882844, Example 1008)Show SMILES CN1CCC(C1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r,w:4.6| Show InChI InChI=1S/C40H40ClN5O5/c1-25-30(6-5-7-32(25)28-9-10-36-34(16-28)44-39(51-36)29-11-13-45(2)21-29)24-50-38-17-37(49-23-27-14-26(18-42)19-43-20-27)31(15-33(38)41)22-46-12-4-3-8-35(46)40(47)48/h5-7,9-10,14-17,19-20,29,35H,3-4,8,11-13,21-24H2,1-2H3,(H,47,48)/t29?,35-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50495542
(CHEMBL3113554)Show InChI InChI=1S/C16H15N3O2S2/c1-11-8-9-13-18-16(22-2)14(15(17)19(13)10-11)23(20,21)12-6-4-3-5-7-12/h3-10,17H,1-2H3 | PDB
Reactome pathway
KEGG
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells |
Bioorg Med Chem 22: 1782-90 (2014)
Article DOI: 10.1016/j.bmc.2014.01.003
BindingDB Entry DOI: 10.7270/Q2PN98M5 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477010
(US10882844, Example 1027)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2ncc(nc2c1)C1=CCCNC1 |r,t:52| Show InChI InChI=1S/C41H39ClN6O4/c1-26-31(6-4-8-33(26)29-10-11-35-36(16-29)47-37(22-46-35)30-7-5-12-44-21-30)25-52-40-17-39(51-24-28-14-27(18-43)19-45-20-28)32(15-34(40)42)23-48-13-3-2-9-38(48)41(49)50/h4,6-8,10-11,14-17,19-20,22,38,44H,2-3,5,9,12-13,21,23-25H2,1H3,(H,49,50)/t38-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50495558
(CHEMBL3113362)Show InChI InChI=1S/C16H16N4O2S/c1-2-18-16-14(23(21,22)12-8-4-3-5-9-12)15(17)20-11-7-6-10-13(20)19-16/h3-11,17-18H,2H2,1H3 | PDB
Reactome pathway
KEGG
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Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells |
Bioorg Med Chem 22: 1782-90 (2014)
Article DOI: 10.1016/j.bmc.2014.01.003
BindingDB Entry DOI: 10.7270/Q2PN98M5 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50495537
(CHEMBL3113361)Show InChI InChI=1S/C15H14N4O2S/c1-17-15-13(22(20,21)11-7-3-2-4-8-11)14(16)19-10-6-5-9-12(19)18-15/h2-10,16-17H,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells |
Bioorg Med Chem 22: 1782-90 (2014)
Article DOI: 10.1016/j.bmc.2014.01.003
BindingDB Entry DOI: 10.7270/Q2PN98M5 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474536
(US10882844, Example 1004)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CCNCC1 |r| Show InChI InChI=1S/C40H40ClN5O5/c1-25-30(5-4-6-32(25)29-8-9-36-34(17-29)45-39(51-36)28-10-12-43-13-11-28)24-50-38-18-37(49-23-27-15-26(19-42)20-44-21-27)31(16-33(38)41)22-46-14-3-2-7-35(46)40(47)48/h4-6,8-9,15-18,20-21,28,35,43H,2-3,7,10-14,22-24H2,1H3,(H,47,48)/t35-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474538
(US10882844, Example 1005)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CCN(CC1)C1CC1 |r| Show InChI InChI=1S/C43H44ClN5O5/c1-27-32(5-4-6-35(27)31-8-11-39-37(19-31)47-42(54-39)30-12-15-48(16-13-30)34-9-10-34)26-53-41-20-40(52-25-29-17-28(21-45)22-46-23-29)33(18-36(41)44)24-49-14-3-2-7-38(49)43(50)51/h4-6,8,11,17-20,22-23,30,34,38H,2-3,7,9-10,12-16,24-26H2,1H3,(H,50,51)/t38-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474541
(US10882844, Example 1006)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CC2CCC(C1)N2 |r| Show InChI InChI=1S/C42H42ClN5O5/c1-25-29(5-4-6-34(25)28-8-11-38-36(17-28)47-41(53-38)30-14-32-9-10-33(15-30)46-32)24-52-40-18-39(51-23-27-13-26(19-44)20-45-21-27)31(16-35(40)43)22-48-12-3-2-7-37(48)42(49)50/h4-6,8,11,13,16-18,20-21,30,32-33,37,46H,2-3,7,9-10,12,14-15,22-24H2,1H3,(H,49,50)/t30?,32?,33?,37-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474542
(US10882844, Example 1007)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)-c1ccncc1 |r| Show InChI InChI=1S/C40H34ClN5O5/c1-25-30(5-4-6-32(25)29-8-9-36-34(17-29)45-39(51-36)28-10-12-43-13-11-28)24-50-38-18-37(49-23-27-15-26(19-42)20-44-21-27)31(16-33(38)41)22-46-14-3-2-7-35(46)40(47)48/h4-6,8-13,15-18,20-21,35H,2-3,7,14,22-24H2,1H3,(H,47,48)/t35-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474544
(US10882844, Example 1009)Show SMILES CN1CCC(CC1)c1nc2cc(cc(C)c2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C42H44ClN5O5/c1-26-15-32(18-36-40(26)53-41(46-36)30-10-13-47(3)14-11-30)34-8-6-7-31(27(34)2)25-52-39-19-38(51-24-29-16-28(20-44)21-45-22-29)33(17-35(39)43)23-48-12-5-4-9-37(48)42(49)50/h6-8,15-19,21-22,30,37H,4-5,9-14,23-25H2,1-3H3,(H,49,50)/t37-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474545
(US10882844, Example 1010)Show SMILES CN1CCC(CC1)c1nc2c(C)c(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C42H44ClN5O5/c1-26-31(7-6-8-33(26)34-10-11-37-40(27(34)2)46-41(53-37)30-12-15-47(3)16-13-30)25-52-39-19-38(51-24-29-17-28(20-44)21-45-22-29)32(18-35(39)43)23-48-14-5-4-9-36(48)42(49)50/h6-8,10-11,17-19,21-22,30,36H,4-5,9,12-16,23-25H2,1-3H3,(H,49,50)/t36-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474546
(US10882844, Example 1011)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1(C)CCNCC1 |r| Show InChI InChI=1S/C41H42ClN5O5/c1-26-30(6-5-7-32(26)29-9-10-36-34(18-29)46-40(52-36)41(2)11-13-44-14-12-41)25-51-38-19-37(50-24-28-16-27(20-43)21-45-22-28)31(17-33(38)42)23-47-15-4-3-8-35(47)39(48)49/h5-7,9-10,16-19,21-22,35,44H,3-4,8,11-15,23-25H2,1-2H3,(H,48,49)/t35-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474548
(US10882844, Example 1013)Show SMILES CC(C)N1CCC(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C43H46ClN5O5/c1-27(2)48-15-12-31(13-16-48)42-47-37-19-32(10-11-39(37)54-42)35-8-6-7-33(28(35)3)26-53-41-20-40(52-25-30-17-29(21-45)22-46-23-30)34(18-36(41)44)24-49-14-5-4-9-38(49)43(50)51/h6-8,10-11,17-20,22-23,27,31,38H,4-5,9,12-16,24-26H2,1-3H3,(H,50,51)/t38-/m0/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474554
(US10882844, Example 1014)Show SMILES CN1C2CCC1CC(C2)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C43H44ClN5O5/c1-26-30(6-5-7-35(26)29-9-12-39-37(18-29)47-42(54-39)31-15-33-10-11-34(16-31)48(33)2)25-53-41-19-40(52-24-28-14-27(20-45)21-46-22-28)32(17-36(41)44)23-49-13-4-3-8-38(49)43(50)51/h5-7,9,12,14,17-19,21-22,31,33-34,38H,3-4,8,10-11,13,15-16,23-25H2,1-2H3,(H,50,51)/t31?,33?,34?,38-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474559
(US10882844, Example 1018)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2oc(nc2c1)C1CC2CCC(C1)O2 |r| Show InChI InChI=1S/C42H41ClN4O6/c1-25-29(5-4-6-34(25)28-8-11-38-36(17-28)46-41(53-38)30-14-32-9-10-33(15-30)52-32)24-51-40-18-39(50-23-27-13-26(19-44)20-45-21-27)31(16-35(40)43)22-47-12-3-2-7-37(47)42(48)49/h4-6,8,11,13,16-18,20-21,30,32-33,37H,2-3,7,9-10,12,14-15,22-24H2,1H3,(H,48,49)/t30?,32?,33?,37-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474565
(US10882844, Example 1024)Show SMILES COC(=O)C1CCC(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r,wD:46.51,(-14.76,-1.5,;-13.22,-1.5,;-12.45,-2.83,;-13.22,-4.17,;-10.91,-2.83,;-10.14,-1.5,;-8.6,-1.5,;-7.83,-2.83,;-8.6,-4.17,;-10.14,-4.17,;-6.29,-2.83,;-5.38,-4.08,;-3.92,-3.6,;-2.58,-4.37,;-1.25,-3.6,;-1.25,-2.06,;-2.58,-1.29,;-3.92,-2.06,;-5.38,-1.59,;.09,-4.37,;.09,-5.91,;1.42,-6.68,;2.75,-5.91,;2.75,-4.37,;4.09,-3.6,;5.42,-4.37,;6.75,-3.6,;6.75,-2.06,;8.09,-1.29,;8.09,.25,;6.75,1.02,;6.75,2.56,;5.42,3.33,;5.42,4.87,;6.75,5.64,;8.14,4.89,;8.09,3.33,;9.47,5.66,;10.8,6.43,;9.42,-2.06,;10.75,-1.29,;12.09,-2.06,;12.09,-3.6,;13.42,-4.37,;14.76,-3.6,;14.76,-2.06,;13.42,-1.29,;13.42,.25,;12.09,1.02,;14.76,1.02,;9.42,-3.6,;8.09,-4.37,;8.09,-5.91,;1.42,-3.6,;1.42,-2.06,)| Show InChI InChI=1S/C43H43ClN4O7/c1-26-32(6-5-7-34(26)31-13-14-38-36(18-31)47-41(55-38)29-9-11-30(12-10-29)43(51)52-2)25-54-40-19-39(53-24-28-16-27(20-45)21-46-22-28)33(17-35(40)44)23-48-15-4-3-8-37(48)42(49)50/h5-7,13-14,16-19,21-22,29-30,37H,3-4,8-12,15,23-25H2,1-2H3,(H,49,50)/t29?,30?,37-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477012
(US10882844, Example 1029)Show SMILES Cc1c(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)cccc1-c1ccc2ncc(nc2c1)C1=CC2CCC(C1)N2 |r,t:52| Show InChI InChI=1S/C43H41ClN6O4/c1-26-30(5-4-6-35(26)29-8-11-37-38(17-29)49-39(22-47-37)31-14-33-9-10-34(15-31)48-33)25-54-42-18-41(53-24-28-13-27(19-45)20-46-21-28)32(16-36(42)44)23-50-12-3-2-7-40(50)43(51)52/h4-6,8,11,13-14,16-18,20-22,33-34,40,48H,2-3,7,9-10,12,15,23-25H2,1H3,(H,51,52)/t33?,34?,40-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477029
(US10882844, Example 2007)Show SMILES CN1CCN(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C40H41ClN6O5/c1-26-30(6-5-7-32(26)29-9-10-36-34(18-29)44-40(52-36)46-14-12-45(2)13-15-46)25-51-38-19-37(50-24-28-16-27(20-42)21-43-22-28)31(17-33(38)41)23-47-11-4-3-8-35(47)39(48)49/h5-7,9-10,16-19,21-22,35H,3-4,8,11-15,23-25H2,1-2H3,(H,48,49)/t35-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477030
(US10882844, Example 2008)Show SMILES CN1CCN(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CNC(CO)CO)cc2Cl)c1C Show InChI InChI=1S/C37H39ClN6O5/c1-24-28(4-3-5-31(24)27-6-7-34-33(14-27)42-37(49-34)44-10-8-43(2)9-11-44)23-48-36-15-35(47-22-26-12-25(16-39)17-40-18-26)29(13-32(36)38)19-41-30(20-45)21-46/h3-7,12-15,17-18,30,41,45-46H,8-11,19-23H2,1-2H3 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477033
(US10882844, Example 2011)Show SMILES CN1CCN(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN[C@@](C)(CO)C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C38H39ClN6O6/c1-24-28(5-4-6-30(24)27-7-8-33-32(15-27)43-37(51-33)45-11-9-44(3)10-12-45)22-50-35-16-34(49-21-26-13-25(17-40)18-41-19-26)29(14-31(35)39)20-42-38(2,23-46)36(47)48/h4-8,13-16,18-19,42,46H,9-12,20-23H2,1-3H3,(H,47,48)/t38-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477035
(US10882844, Example 2013)Show SMILES CC(C)[C@H](NCc1cc(Cl)c(OCc2cccc(c2C)-c2ccc3oc(nc3c2)N2CCN(C)CC2)cc1OCc1cncc(c1)C#N)C(O)=O |r| Show InChI InChI=1S/C39H41ClN6O5/c1-24(2)37(38(47)48)43-21-30-15-32(40)36(17-35(30)49-22-27-14-26(18-41)19-42-20-27)50-23-29-6-5-7-31(25(29)3)28-8-9-34-33(16-28)44-39(51-34)46-12-10-45(4)11-13-46/h5-9,14-17,19-20,24,37,43H,10-13,21-23H2,1-4H3,(H,47,48)/t37-/m0/s1 | PDB
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| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477038
(US10882844, Example 2016)Show SMILES CN(Cc1cc(Cl)c(OCc2cccc(c2C)-c2ccc3oc(nc3c2)N2CCN(C)CC2)cc1OCc1cncc(c1)C#N)[C@@H](CO)C(O)=O |r| Show InChI InChI=1S/C38H39ClN6O6/c1-24-28(5-4-6-30(24)27-7-8-34-32(15-27)42-38(51-34)45-11-9-43(2)10-12-45)23-50-36-16-35(49-22-26-13-25(17-40)18-41-19-26)29(14-31(36)39)20-44(3)33(21-46)37(47)48/h4-8,13-16,18-19,33,46H,9-12,20-23H2,1-3H3,(H,47,48)/t33-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474535
(US10882844, Example 1003)Show SMILES CN1CCCC(C1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r,w:5.7| Show InChI InChI=1S/C41H42ClN5O5/c1-26-31(7-5-9-33(26)29-11-12-37-35(17-29)45-40(52-37)30-8-6-13-46(2)22-30)25-51-39-18-38(50-24-28-15-27(19-43)20-44-21-28)32(16-34(39)42)23-47-14-4-3-10-36(47)41(48)49/h5,7,9,11-12,15-18,20-21,30,36H,3-4,6,8,10,13-14,22-25H2,1-2H3,(H,48,49)/t30?,36-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM474534
(US10882844, Example 1002)Show SMILES CN1CCC(CC1)c1nc2ccc(cc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C41H42ClN5O5/c1-26-31(6-5-7-33(26)30-9-10-35-39(18-30)52-40(45-35)29-11-14-46(2)15-12-29)25-51-38-19-37(50-24-28-16-27(20-43)21-44-22-28)32(17-34(38)42)23-47-13-4-3-8-36(47)41(48)49/h5-7,9-10,16-19,21-22,29,36H,3-4,8,11-15,23-25H2,1-2H3,(H,48,49)/t36-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477040
(US10882844, Example 2018)Show SMILES CCC[C@H](N(C)Cc1cc(Cl)c(OCc2cccc(c2C)-c2ccc3oc(nc3c2)N2CCN(C)CC2)cc1OCc1cncc(c1)C#N)C(O)=O |r| Show InChI InChI=1S/C40H43ClN6O5/c1-5-7-35(39(48)49)46(4)23-31-17-33(41)38(19-37(31)50-24-28-16-27(20-42)21-43-22-28)51-25-30-8-6-9-32(26(30)2)29-10-11-36-34(18-29)44-40(52-36)47-14-12-45(3)13-15-47/h6,8-11,16-19,21-22,35H,5,7,12-15,23-25H2,1-4H3,(H,48,49)/t35-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477036
(US10882844, Example 2014)Show SMILES CN(Cc1cc(Cl)c(OCc2cccc(-c3ccc4oc(nc4c3)N3CCN(C)CC3)c2C)cc1OCc1cncc(c1)C#N)C(CO)CO Show InChI InChI=1S/C38H41ClN6O5/c1-25-29(5-4-6-32(25)28-7-8-35-34(15-28)42-38(50-35)45-11-9-43(2)10-12-45)24-49-37-16-36(48-23-27-13-26(17-40)18-41-19-27)30(14-33(37)39)20-44(3)31(21-46)22-47/h4-8,13-16,18-19,31,46-47H,9-12,20-24H2,1-3H3 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477032
(US10882844, Example 2010)Show SMILES CN1CCN(CC1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN[C@@H](CO)C(O)=O)cc2Cl)c1C |r| Show InChI InChI=1S/C37H37ClN6O6/c1-23-27(4-3-5-29(23)26-6-7-33-31(14-26)42-37(50-33)44-10-8-43(2)9-11-44)22-49-35-15-34(48-21-25-12-24(16-39)17-40-18-25)28(13-30(35)38)19-41-32(20-45)36(46)47/h3-7,12-15,17-18,32,41,45H,8-11,19-22H2,1-2H3,(H,46,47)/t32-/m0/s1 | PDB
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US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50495559
(CHEMBL3113559)Show InChI InChI=1S/C16H15N3O2S2/c1-11-7-6-10-19-14(17)13(16(22-2)18-15(11)19)23(20,21)12-8-4-3-5-9-12/h3-10,17H,1-2H3 | PDB
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Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells |
Bioorg Med Chem 22: 1782-90 (2014)
Article DOI: 10.1016/j.bmc.2014.01.003
BindingDB Entry DOI: 10.7270/Q2PN98M5 |
More data for this
Ligand-Target Pair | |
Programmed cell death 1 ligand/protein 1
(Homo sapiens-Homo sapiens (Human)) | BDBM477024
(US10882844, Example 2001)Show SMILES CN[C@H]1C[C@@H](C)N(C1)c1nc2cc(ccc2o1)-c1cccc(COc2cc(OCc3cncc(c3)C#N)c(CN(C)C(CO)CO)cc2Cl)c1C |r| Show InChI InChI=1S/C39H43ClN6O5/c1-24-10-31(42-3)19-46(24)39-44-35-13-28(8-9-36(35)51-39)33-7-5-6-29(25(33)2)23-50-38-14-37(49-22-27-11-26(15-41)16-43-17-27)30(12-34(38)40)18-45(4)32(20-47)21-48/h5-9,11-14,16-17,24,31-32,42,47-48H,10,18-23H2,1-4H3/t24-,31+/m1/s1 | PDB
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Bristol-Myers Squibb Company
US Patent
| Assay Description
The interaction of PD-1 and PD-L1 can be assessed using soluble, purified preparations of the extracellular domains of the two proteins. The PD-1 and... |
US Patent US10882844 (2021)
BindingDB Entry DOI: 10.7270/Q26113F8 |
More data for this
Ligand-Target Pair | |
Small conductance calcium-activated potassium channel protein 1
(Homo sapiens (Human)) | BDBM50263327
(CHEMBL476339 | N-(4-methylpyridin-2-yl)-4-(pyridin...)Show InChI InChI=1S/C14H12N4S/c1-10-5-7-16-13(8-10)18-14-17-12(9-19-14)11-4-2-3-6-15-11/h2-9H,1H3,(H,16,17,18) | PDB
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Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay |
Bioorg Med Chem Lett 18: 5316-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.023
BindingDB Entry DOI: 10.7270/Q2N87BP1 |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50134807
(3-Benzenesulfonyl-2-methylsulfanyl-pyrido[1,2-a]py...)Show InChI InChI=1S/C15H13N3O2S2/c1-21-15-13(22(19,20)11-7-3-2-4-8-11)14(16)18-10-6-5-9-12(18)17-15/h2-10,16H,1H3 | PDB
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Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radioligand |
J Med Chem 46: 4834-7 (2003)
Article DOI: 10.1021/jm034142q
BindingDB Entry DOI: 10.7270/Q25T3JWV |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 6
(Homo sapiens (Human)) | BDBM50134807
(3-Benzenesulfonyl-2-methylsulfanyl-pyrido[1,2-a]py...)Show InChI InChI=1S/C15H13N3O2S2/c1-21-15-13(22(19,20)11-7-3-2-4-8-11)14(16)18-10-6-5-9-12(18)17-15/h2-10,16H,1H3 | PDB
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Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells |
Bioorg Med Chem 22: 1782-90 (2014)
Article DOI: 10.1016/j.bmc.2014.01.003
BindingDB Entry DOI: 10.7270/Q2PN98M5 |
More data for this
Ligand-Target Pair | |
Small conductance calcium-activated potassium channel protein 3
(Homo sapiens (Human)) | BDBM50263327
(CHEMBL476339 | N-(4-methylpyridin-2-yl)-4-(pyridin...)Show InChI InChI=1S/C14H12N4S/c1-10-5-7-16-13(8-10)18-14-17-12(9-19-14)11-4-2-3-6-15-11/h2-9H,1H3,(H,16,17,18) | PDB
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Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Displacement of [125I]apamin from Kca2.3 channel expressed in HEK293 cells by scintillation proximity assay |
Bioorg Med Chem Lett 18: 5316-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.08.023
BindingDB Entry DOI: 10.7270/Q2N87BP1 |
More data for this
Ligand-Target Pair | |
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