Found 371 hits with Last Name = 'quincy' and Initial = 'd' 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 |
|---|
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50229889
(CHEMBL3350366)Show SMILES CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:29.31,46.48,7.7,wD:18.19,37.39,3.2,65.68,60.63,(26.15,-13.44,;24.8,-12.7,;23.48,-13.5,;24.76,-11.16,;23.42,-10.42,;22.1,-11.22,;22.13,-12.75,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;23.39,-8.89,;24.71,-8.1,;24.68,-6.56,;23.33,-5.81,;22.01,-6.61,;19.43,-11.27,;18.08,-10.53,;18.06,-9,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;18.19,-15.16,;19.54,-15.9,;20.86,-15.1,;20.82,-13.56,;19.47,-12.82,;15.42,-10.59,;14.1,-11.38,;14.14,-12.93,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;11.44,-11.45,;10.09,-10.7,;10.05,-9.16,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;7.43,-10.77,;6.11,-11.56,;6.14,-13.1,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;3.45,-11.62,;2.1,-10.88,;.78,-11.67,;2.06,-9.34,;26.09,-10.37,;26.06,-8.83,;27.44,-11.11,;28.75,-10.31,;28.72,-8.77,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C50H84N14O12/c1-28(2)41(48(74)57-29(3)42(68)60-35(49(75)76)19-13-21-55-50(52)53)64-47(73)37(23-32-16-9-6-10-17-32)62-44(70)36(22-31-14-7-5-8-15-31)61-46(72)39(25-40(66)67)63-43(69)34(18-11-12-20-51)59-45(71)38(58-30(4)65)24-33-26-54-27-56-33/h26-29,31-32,34-39,41H,5-25,51H2,1-4H3,(H,54,56)(H,57,74)(H,58,65)(H,59,71)(H,60,68)(H,61,72)(H,62,70)(H,63,69)(H,64,73)(H,66,67)(H,75,76)(H4,52,53,55)/t29-,34+,35+,36+,37+,38+,39+,41+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008231
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:30.36,8.16,47.56,wD:4.4,19.28,38.45,66.68,61.64,2.2,(26.03,-14.93,;26,-13.39,;24.65,-12.65,;23.33,-13.45,;24.61,-11.11,;23.26,-10.37,;21.94,-11.17,;21.98,-12.71,;20.59,-10.43,;20.57,-8.89,;21.88,-8.09,;21.85,-6.55,;23.16,-5.74,;24.52,-6.49,;24.55,-8.03,;23.23,-8.83,;19.28,-11.22,;17.93,-10.48,;17.89,-8.95,;16.61,-11.28,;16.65,-12.82,;17.99,-13.56,;19.31,-12.76,;20.67,-13.5,;20.7,-15.05,;19.37,-15.85,;18.03,-15.11,;15.26,-10.54,;13.95,-11.34,;13.98,-12.87,;12.59,-10.59,;12.56,-9.06,;13.87,-8.26,;15.22,-9,;13.85,-6.72,;11.28,-11.39,;9.93,-10.65,;9.89,-9.11,;8.61,-11.45,;8.64,-13,;10,-13.74,;10.02,-15.28,;11.37,-16.02,;11.41,-17.56,;7.26,-10.71,;5.94,-11.5,;5.98,-13.05,;4.6,-10.76,;4.56,-9.23,;5.87,-8.43,;7.3,-9.02,;8.3,-7.85,;7.5,-6.54,;6,-6.89,;3.28,-11.57,;1.93,-10.82,;.61,-11.63,;1.89,-9.28,;25.92,-10.32,;25.9,-8.77,;27.27,-11.06,;28.6,-10.26,;28.56,-8.72,;29.94,-11,;29.98,-12.54,;31.27,-10.2,;32.62,-10.95,;32.64,-12.48,;33.99,-13.22,;34.03,-14.76,;35.38,-15.5,;35.41,-17.05,;36.76,-17.79,;34.1,-17.85,;33.93,-10.14,;35.28,-10.88,;33.9,-8.61,)| Show InChI InChI=1S/C51H86N14O12/c1-5-29(2)42(49(75)58-30(3)43(69)61-36(50(76)77)20-14-22-56-51(53)54)65-48(74)38(24-33-17-10-7-11-18-33)63-45(71)37(23-32-15-8-6-9-16-32)62-47(73)40(26-41(67)68)64-44(70)35(19-12-13-21-52)60-46(72)39(59-31(4)66)25-34-27-55-28-57-34/h27-30,32-33,35-40,42H,5-26,52H2,1-4H3,(H,55,57)(H,58,75)(H,59,66)(H,60,72)(H,61,69)(H,62,73)(H,63,71)(H,64,70)(H,65,74)(H,67,68)(H,76,77)(H4,53,54,56)/t29-,30-,35-,36-,37-,38-,39-,40-,42-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008230
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:30.32,47.49,8.8,wD:19.20,4.3,38.40,66.69,61.64,(26.03,-14.93,;26,-13.39,;27.31,-12.59,;24.65,-12.65,;24.61,-11.11,;23.26,-10.37,;21.94,-11.17,;21.98,-12.71,;20.59,-10.43,;20.57,-8.89,;21.88,-8.09,;21.85,-6.55,;23.16,-5.74,;24.52,-6.49,;24.55,-8.03,;23.23,-8.83,;19.28,-11.22,;17.93,-10.48,;17.89,-8.95,;16.61,-11.28,;16.65,-12.82,;17.99,-13.56,;19.31,-12.76,;20.67,-13.5,;20.7,-15.05,;19.37,-15.85,;18.03,-15.11,;15.26,-10.54,;13.95,-11.34,;13.98,-12.87,;12.59,-10.59,;12.56,-9.06,;13.87,-8.26,;15.22,-9,;13.85,-6.72,;11.28,-11.39,;9.93,-10.65,;9.89,-9.11,;8.61,-11.45,;8.64,-13,;10,-13.74,;10.02,-15.28,;11.37,-16.02,;11.41,-17.56,;7.26,-10.71,;5.94,-11.5,;5.98,-13.05,;4.6,-10.76,;4.56,-9.23,;5.87,-8.43,;7.3,-9.02,;8.3,-7.85,;7.5,-6.54,;6,-6.89,;3.28,-11.57,;1.93,-10.82,;.61,-11.63,;1.89,-9.28,;25.92,-10.32,;25.9,-8.77,;27.27,-11.06,;28.6,-10.26,;28.56,-8.72,;29.94,-11,;29.98,-12.54,;31.27,-10.2,;32.62,-10.95,;32.64,-12.48,;33.99,-13.22,;34.03,-14.76,;35.38,-15.5,;35.41,-17.05,;36.76,-17.79,;34.1,-17.85,;33.93,-10.14,;35.28,-10.88,;33.9,-8.61,)| Show InChI InChI=1S/C54H90N14O12/c1-32(46(72)64-39(53(79)80)22-14-24-59-54(56)57)61-48(74)40(25-34-15-6-3-7-16-34)65-49(75)41(26-35-17-8-4-9-18-35)66-50(76)42(27-36-19-10-5-11-20-36)67-52(78)44(29-45(70)71)68-47(73)38(21-12-13-23-55)63-51(77)43(62-33(2)69)28-37-30-58-31-60-37/h30-32,34-36,38-44H,3-29,55H2,1-2H3,(H,58,60)(H,61,74)(H,62,69)(H,63,77)(H,64,72)(H,65,75)(H,66,76)(H,67,78)(H,68,73)(H,70,71)(H,79,80)(H4,56,57,59)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008233
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:29.31,46.48,7.7,wD:18.19,3.2,37.39,65.68,60.63,(23.35,-14.99,;23.32,-13.44,;24.63,-12.64,;24.59,-11.11,;23.24,-10.37,;21.93,-11.16,;21.97,-12.7,;20.58,-10.42,;20.55,-8.89,;21.87,-8.08,;23.22,-8.82,;24.53,-8.03,;24.5,-6.48,;23.15,-5.74,;21.84,-6.55,;19.27,-11.22,;17.91,-10.48,;17.88,-8.94,;16.6,-11.27,;16.64,-12.81,;17.98,-13.55,;19.3,-12.75,;20.65,-13.49,;20.68,-15.04,;19.36,-15.84,;18.02,-15.1,;15.25,-10.53,;13.94,-11.33,;13.97,-12.86,;12.59,-10.59,;12.55,-9.05,;13.86,-8.26,;15.21,-9,;13.84,-6.72,;11.27,-11.38,;9.92,-10.64,;9.89,-9.11,;8.61,-11.44,;8.64,-12.99,;9.99,-13.73,;10.02,-15.27,;11.37,-16.01,;11.4,-17.54,;7.26,-10.7,;5.94,-11.5,;5.98,-13.04,;4.59,-10.75,;4.56,-9.22,;5.87,-8.42,;7.3,-9.02,;8.29,-7.85,;7.5,-6.54,;6,-6.89,;3.27,-11.56,;1.92,-10.81,;.61,-11.62,;1.89,-9.28,;25.91,-10.31,;25.88,-8.77,;27.26,-11.05,;28.58,-10.26,;28.55,-8.71,;29.92,-11,;29.96,-12.53,;31.25,-10.19,;32.6,-10.94,;32.62,-12.48,;33.97,-13.22,;34.01,-14.75,;35.36,-15.49,;35.39,-17.04,;36.74,-17.78,;34.08,-17.83,;33.91,-10.14,;35.26,-10.88,;33.88,-8.6,)| Show InChI InChI=1S/C50H84N14O12/c1-4-14-34(43(69)57-29(2)42(68)61-36(49(75)76)20-13-22-55-50(52)53)59-45(71)37(23-31-15-7-5-8-16-31)62-46(72)38(24-32-17-9-6-10-18-32)63-48(74)40(26-41(66)67)64-44(70)35(19-11-12-21-51)60-47(73)39(58-30(3)65)25-33-27-54-28-56-33/h27-29,31-32,34-40H,4-26,51H2,1-3H3,(H,54,56)(H,57,69)(H,58,65)(H,59,71)(H,60,73)(H,61,68)(H,62,72)(H,63,74)(H,64,70)(H,66,67)(H,75,76)(H4,52,53,55)/t29-,34-,35-,36-,37-,38-,39-,40-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008232
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:38.41,55.58,16.17,wD:27.29,5.5,46.49,69.73,1.0,(28.72,-8.78,;28.75,-10.31,;27.44,-11.11,;26.09,-10.37,;26.06,-8.83,;24.76,-11.16,;24.8,-12.7,;26.15,-13.44,;26.18,-14.99,;27.54,-15.73,;28.85,-14.93,;28.81,-13.38,;27.46,-12.64,;23.42,-10.42,;22.1,-11.22,;22.13,-12.75,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;22,-6.6,;23.32,-5.81,;24.67,-6.55,;24.7,-8.09,;23.38,-8.89,;19.43,-11.27,;18.08,-10.53,;18.06,-9,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;19.47,-12.82,;20.82,-13.56,;20.85,-15.1,;19.54,-15.9,;18.19,-15.16,;15.42,-10.59,;14.1,-11.38,;14.14,-12.93,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;11.44,-11.45,;10.09,-10.7,;10.05,-9.16,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;7.43,-10.77,;6.11,-11.56,;6.14,-13.1,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;3.45,-11.62,;2.1,-10.88,;.78,-11.67,;2.06,-9.34,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C51H86N14O12/c1-29(2)22-37(45(71)58-30(3)43(69)61-36(50(76)77)19-13-21-56-51(53)54)62-46(72)38(23-32-14-7-5-8-15-32)63-47(73)39(24-33-16-9-6-10-17-33)64-49(75)41(26-42(67)68)65-44(70)35(18-11-12-20-52)60-48(74)40(59-31(4)66)25-34-27-55-28-57-34/h27-30,32-33,35-41H,5-26,52H2,1-4H3,(H,55,57)(H,58,71)(H,59,66)(H,60,74)(H,61,69)(H,62,72)(H,63,73)(H,64,75)(H,65,70)(H,67,68)(H,76,77)(H4,53,54,56)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008228
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:23.24,4.4,42.44,wD:31.32,53.56,14.15,68.72,(.78,-11.67,;2.1,-10.88,;2.06,-9.34,;3.45,-11.62,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;6.11,-11.56,;6.14,-13.1,;7.43,-10.77,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;10.09,-10.7,;10.05,-9.16,;11.44,-11.45,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;14.1,-11.38,;14.14,-12.93,;15.42,-10.59,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;19.47,-12.82,;20.82,-13.56,;20.85,-15.1,;19.54,-15.9,;18.19,-15.16,;18.08,-10.53,;18.06,-9,;19.43,-11.27,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;23.38,-8.89,;24.7,-8.09,;24.67,-6.55,;23.32,-5.81,;22,-6.6,;22.1,-11.22,;22.13,-12.75,;23.42,-10.42,;24.76,-11.16,;24.8,-12.7,;26.15,-13.44,;26.18,-14.99,;27.54,-15.73,;28.85,-14.93,;28.81,-13.38,;27.46,-12.64,;26.09,-10.37,;26.06,-8.83,;27.44,-11.11,;28.75,-10.31,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C53H88N14O12/c1-32(68)61-42(27-36-29-57-31-60-36)50(76)63-37(20-11-12-22-54)47(73)67-43(28-45(70)71)51(77)66-41(26-35-18-9-4-10-19-35)49(75)65-40(25-34-16-7-3-8-17-34)48(74)64-39(24-33-14-5-2-6-15-33)46(72)59-30-44(69)62-38(52(78)79)21-13-23-58-53(55)56/h29,31,33-35,37-43H,2-28,30,54H2,1H3,(H,57,60)(H,59,72)(H,61,68)(H,62,69)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,73)(H,70,71)(H,78,79)(H4,55,56,58)/t37-,38-,39-,40-,41-,42-,43-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012292
(AcMet-Val-Val-Ala-Ser-Gln-Leu-Arg-Ala-Asn-Ile-Ser-...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C96H166N32O29S2/c1-16-49(10)75(93(155)125-67(43-130)90(152)122-63(37-53-40-105-44-109-53)86(148)114-54(21-17-18-30-97)80(142)123-65(39-72(136)137)87(149)118-59(29-34-159-15)83(145)116-56(24-26-68(98)132)81(143)120-61(35-45(2)3)78(140)108-41-71(135)113-60(94(156)157)23-20-32-107-96(103)104)128-88(150)64(38-70(100)134)119-76(138)50(11)110-79(141)55(22-19-31-106-95(101)102)115-85(147)62(36-46(4)5)121-82(144)57(25-27-69(99)133)117-89(151)66(42-129)124-77(139)51(12)111-91(153)73(47(6)7)127-92(154)74(48(8)9)126-84(146)58(28-33-158-14)112-52(13)131/h40,44-51,54-67,73-75,129-130H,16-39,41-43,97H2,1-15H3,(H2,98,132)(H2,99,133)(H2,100,134)(H,105,109)(H,108,140)(H,110,141)(H,111,153)(H,112,131)(H,113,135)(H,114,148)(H,115,147)(H,116,145)(H,117,151)(H,118,149)(H,119,138)(H,120,143)(H,121,144)(H,122,152)(H,123,142)(H,124,139)(H,125,155)(H,126,146)(H,127,154)(H,128,150)(H,136,137)(H,156,157)(H4,101,102,106)(H4,103,104,107)/t49-,50-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes. |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012294
(AcMet-Ile-Lys-Ala-Phe-Thr-Glu-Met-Met-Val-Val-Ala-...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C139H235N41O40S4/c1-22-72(11)108(178-123(205)87(45-53-221-18)157-78(17)184)134(216)166-81(35-27-29-49-140)115(197)154-74(13)111(193)168-94(59-79-33-25-24-26-34-79)128(210)180-110(77(16)183)136(218)167-86(41-44-104(189)190)118(200)163-88(46-54-222-19)122(204)164-90(48-56-224-21)124(206)176-107(71(9)10)133(215)177-106(70(7)8)132(214)156-76(15)113(195)174-98(65-181)130(212)162-85(40-43-101(143)186)120(202)171-93(58-69(5)6)125(207)160-83(37-31-51-150-138(145)146)116(198)155-75(14)112(194)169-96(61-102(144)187)129(211)179-109(73(12)23-2)135(217)175-99(66-182)131(213)172-95(60-80-63-149-67-153-80)126(208)159-82(36-28-30-50-141)117(199)173-97(62-105(191)192)127(209)165-89(47-55-223-20)121(203)161-84(39-42-100(142)185)119(201)170-92(57-68(3)4)114(196)152-64-103(188)158-91(137(219)220)38-32-52-151-139(147)148/h24-26,33-34,63,67-77,81-99,106-110,181-183H,22-23,27-32,35-62,64-66,140-141H2,1-21H3,(H2,142,185)(H2,143,186)(H2,144,187)(H,149,153)(H,152,196)(H,154,197)(H,155,198)(H,156,214)(H,157,184)(H,158,188)(H,159,208)(H,160,207)(H,161,203)(H,162,212)(H,163,200)(H,164,204)(H,165,209)(H,166,216)(H,167,218)(H,168,193)(H,169,194)(H,170,201)(H,171,202)(H,172,213)(H,173,199)(H,174,195)(H,175,217)(H,176,206)(H,177,215)(H,178,205)(H,179,211)(H,180,210)(H,189,190)(H,191,192)(H,219,220)(H4,145,146,150)(H4,147,148,151)/t72-,73-,74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes. |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012296
(Ac-Ile-Ser-His-Lys-Asp-Met-Gln-Leu-Arg-Gly-Arg | C...)Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C57H99N21O17S/c1-7-30(4)45(69-31(5)80)54(93)78-41(27-79)53(92)76-39(23-32-25-64-28-68-32)51(90)72-34(12-8-9-18-58)47(86)77-40(24-44(83)84)52(91)74-36(17-21-96-6)49(88)73-35(15-16-42(59)81)48(87)75-38(22-29(2)3)50(89)71-33(13-10-19-65-56(60)61)46(85)67-26-43(82)70-37(55(94)95)14-11-20-66-57(62)63/h25,28-30,33-41,45,79H,7-24,26-27,58H2,1-6H3,(H2,59,81)(H,64,68)(H,67,85)(H,69,80)(H,70,82)(H,71,89)(H,72,90)(H,73,88)(H,74,91)(H,75,87)(H,76,92)(H,77,86)(H,78,93)(H,83,84)(H,94,95)(H4,60,61,65)(H4,62,63,66)/t30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Compound was tested for the inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor binding to PMNL membranes. |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012291
(CHEMBL429238 | Phe-Thr-Glu-Met-Met-Val-Val-Ala-Ser...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C117H196N36O35S3/c1-17-60(10)91(113(185)149-82(54-155)110(182)146-78(48-65-51-127-55-131-65)106(178)135-67(27-21-22-39-118)98(170)147-80(50-88(163)164)107(179)141-73(37-43-190-15)102(174)137-69(30-33-83(120)157)100(172)144-76(45-56(2)3)96(168)130-52-86(160)134-75(115(187)188)29-24-41-129-117(125)126)152-108(180)79(49-85(122)159)143-93(165)61(11)132-97(169)68(28-23-40-128-116(123)124)136-105(177)77(46-57(4)5)145-101(173)70(31-34-84(121)158)138-109(181)81(53-154)148-94(166)62(12)133-111(183)89(58(6)7)151-112(184)90(59(8)9)150-104(176)74(38-44-191-16)140-103(175)72(36-42-189-14)139-99(171)71(32-35-87(161)162)142-114(186)92(63(13)156)153-95(167)66(119)47-64-25-19-18-20-26-64/h18-20,25-26,51,55-63,66-82,89-92,154-156H,17,21-24,27-50,52-54,118-119H2,1-16H3,(H2,120,157)(H2,121,158)(H2,122,159)(H,127,131)(H,130,168)(H,132,169)(H,133,183)(H,134,160)(H,135,178)(H,136,177)(H,137,174)(H,138,181)(H,139,171)(H,140,175)(H,141,179)(H,142,186)(H,143,165)(H,144,172)(H,145,173)(H,146,182)(H,147,170)(H,148,166)(H,149,185)(H,150,176)(H,151,184)(H,152,180)(H,153,167)(H,161,162)(H,163,164)(H,187,188)(H4,123,124,128)(H4,125,126,129)/t60-,61-,62-,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,89-,90-,91-,92-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes. |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012290
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C42H71N15O13S/c1-22(2)16-29(35(63)49-20-33(60)52-28(41(69)70)9-7-14-48-42(45)46)56-37(65)26(10-11-32(44)59)54-38(66)27(12-15-71-4)55-40(68)31(18-34(61)62)57-36(64)25(8-5-6-13-43)53-39(67)30(51-23(3)58)17-24-19-47-21-50-24/h19,21-22,25-31H,5-18,20,43H2,1-4H3,(H2,44,59)(H,47,50)(H,49,63)(H,51,58)(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,65)(H,57,64)(H,61,62)(H,69,70)(H4,45,46,48)/t25-,26-,27-,28-,29-,30-,31-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008235
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CSCC[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:8.8,25.25,39.40,4.3,wD:48.49,16.16,60.61,(19.54,-15.9,;18.19,-15.16,;18.16,-13.62,;16.8,-12.88,;16.77,-11.33,;15.42,-10.59,;14.1,-11.38,;14.14,-12.93,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;11.44,-11.45,;10.09,-10.7,;10.05,-9.16,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;7.43,-10.77,;6.11,-11.56,;6.14,-13.1,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;3.45,-11.62,;2.1,-10.88,;.78,-11.67,;2.06,-9.34,;18.08,-10.53,;18.06,-9,;19.43,-11.27,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;22,-6.6,;20.65,-5.86,;23.32,-5.81,;22.1,-11.22,;22.13,-12.75,;23.42,-10.42,;24.76,-11.16,;24.8,-12.7,;26.15,-13.44,;26.18,-14.99,;27.46,-12.64,;26.09,-10.37,;26.06,-8.83,;27.44,-11.11,;28.75,-10.31,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C42H71N15O13S/c1-22(2)16-29(35(63)49-20-33(60)52-28(41(69)70)9-7-14-48-42(45)46)56-37(65)26(10-11-32(44)59)54-38(66)27(12-15-71-4)55-40(68)31(18-34(61)62)57-36(64)25(8-5-6-13-43)53-39(67)30(51-23(3)58)17-24-19-47-21-50-24/h19,21-22,25-31H,5-18,20,43H2,1-4H3,(H2,44,59)(H,47,50)(H,49,63)(H,51,58)(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,65)(H,57,64)(H,61,62)(H,69,70)(H4,45,46,48)/t25-,26-,27+,28-,29-,30-,31-/m0/s1 | PDB
KEGG
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antibodypedia
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KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008226
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:24.24,41.41,8.8,wD:16.16,32.32,4.3,59.60,(27.54,-15.73,;26.18,-14.99,;26.15,-13.44,;24.8,-12.7,;24.76,-11.16,;23.42,-10.42,;22.1,-11.22,;22.13,-12.75,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;22,-6.6,;20.65,-5.86,;19.43,-11.27,;18.08,-10.53,;18.06,-9,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;18.19,-15.16,;19.54,-15.9,;15.42,-10.59,;14.1,-11.38,;14.14,-12.93,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;11.44,-11.45,;10.09,-10.7,;10.05,-9.16,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;7.43,-10.77,;6.11,-11.56,;6.14,-13.1,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;3.45,-11.62,;2.1,-10.88,;.78,-11.67,;2.06,-9.34,;26.09,-10.37,;26.06,-8.83,;27.44,-11.11,;28.75,-10.31,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C44H76N14O12/c1-5-8-14-28(37(63)50-24-35(60)53-32(43(69)70)18-13-20-49-44(46)47)54-38(64)29(15-9-6-2)55-39(65)30(16-10-7-3)56-42(68)34(22-36(61)62)58-40(66)31(17-11-12-19-45)57-41(67)33(52-26(4)59)21-27-23-48-25-51-27/h23,25,28-34H,5-22,24,45H2,1-4H3,(H,48,51)(H,50,63)(H,52,59)(H,53,60)(H,54,64)(H,55,65)(H,56,68)(H,57,67)(H,58,66)(H,61,62)(H,69,70)(H4,46,47,49)/t28-,29-,30-,31-,32-,33-,34-/m0/s1 | PDB
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KEGG
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PC sid
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| PubMed
| 2.10E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012293
(CHEMBL409278 | Ser-Gln-Leu-Alr-Ala-Asn-Ile-Ser-His...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C76H132N28O24S/c1-9-38(6)59(104-71(124)51(29-56(81)109)98-60(113)39(7)91-63(116)43(15-12-23-87-75(82)83)95-68(121)49(27-37(4)5)100-65(118)44(17-19-54(79)107)93-61(114)41(78)33-105)73(126)103-53(34-106)72(125)101-50(28-40-31-86-35-90-40)69(122)94-42(14-10-11-22-77)64(117)102-52(30-58(111)112)70(123)97-46(21-25-129-8)67(120)96-45(18-20-55(80)108)66(119)99-48(26-36(2)3)62(115)89-32-57(110)92-47(74(127)128)16-13-24-88-76(84)85/h31,35-39,41-53,59,105-106H,9-30,32-34,77-78H2,1-8H3,(H2,79,107)(H2,80,108)(H2,81,109)(H,86,90)(H,89,115)(H,91,116)(H,92,110)(H,93,114)(H,94,122)(H,95,121)(H,96,120)(H,97,123)(H,98,113)(H,99,119)(H,100,118)(H,101,125)(H,102,117)(H,103,126)(H,104,124)(H,111,112)(H,127,128)(H4,82,83,87)(H4,84,85,88)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1 | PDB
KEGG
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Compound was tested for the inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes at a concentration of 0.1-1 mM |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50012295
(CHEMBL217378 | ISHKDMQLGR | Ile-Ser-His-Lys-Asp-Me...)Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008376
(2-[2-(2-{2-[2-(2-{6-Amino-2-[2-amino-3-(3H-imidazo...)Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C40H69N15O12S/c1-21(2)15-28(34(61)48-19-31(57)50-27(39(66)67)8-6-13-47-40(44)45)54-36(63)25(9-10-30(43)56)52-37(64)26(11-14-68-3)53-38(65)29(17-32(58)59)55-35(62)24(7-4-5-12-41)51-33(60)23(42)16-22-18-46-20-49-22/h18,20-21,23-29H,4-17,19,41-42H2,1-3H3,(H2,43,56)(H,46,49)(H,48,61)(H,50,57)(H,51,60)(H,52,64)(H,53,65)(H,54,63)(H,55,62)(H,58,59)(H,66,67)(H4,44,45,47)/t23-,24-,25-,26-,27-,28-,29-/m0/s1 | PDB
KEGG
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antibodypedia
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| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 3.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of [125I]-C5a binding to C5a anaphylatoxin chemotactic receptor in PMNL membranes |
J Med Chem 34: 2068-71 (1991)
BindingDB Entry DOI: 10.7270/Q21Z43C8 |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008229
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)C(CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:30.32,47.49,19.20,wD:8.8,4.3,66.69,61.64,(26.03,-14.93,;26,-13.39,;27.31,-12.59,;24.65,-12.65,;24.61,-11.11,;23.26,-10.37,;21.94,-11.17,;21.98,-12.71,;20.59,-10.43,;20.57,-8.89,;21.88,-8.09,;21.85,-6.55,;23.16,-5.74,;24.52,-6.49,;24.55,-8.03,;23.23,-8.83,;19.28,-11.22,;17.93,-10.48,;17.89,-8.95,;16.61,-11.28,;16.65,-12.82,;17.99,-13.56,;19.31,-12.76,;20.67,-13.5,;20.7,-15.05,;19.37,-15.85,;18.03,-15.11,;15.26,-10.54,;13.95,-11.34,;13.98,-12.87,;12.59,-10.59,;12.56,-9.06,;13.87,-8.26,;15.22,-9,;13.85,-6.72,;11.28,-11.39,;9.93,-10.65,;9.89,-9.11,;8.61,-11.45,;8.64,-13,;10,-13.74,;10.02,-15.28,;11.37,-16.02,;11.41,-17.56,;7.26,-10.71,;5.94,-11.5,;5.98,-13.05,;4.6,-10.76,;4.56,-9.23,;5.87,-8.43,;7.3,-9.02,;8.3,-7.85,;7.5,-6.54,;6,-6.89,;3.28,-11.57,;1.93,-10.82,;.61,-11.63,;1.89,-9.28,;25.92,-10.32,;25.9,-8.77,;27.27,-11.06,;28.6,-10.26,;28.56,-8.72,;29.94,-11,;29.98,-12.54,;31.27,-10.2,;32.62,-10.95,;32.64,-12.48,;33.99,-13.22,;34.03,-14.76,;35.38,-15.5,;35.41,-17.05,;36.76,-17.79,;34.1,-17.85,;33.93,-10.14,;35.28,-10.88,;33.9,-8.61,)| Show InChI InChI=1S/C51H86N14O12/c1-29(2)22-37(45(71)58-30(3)43(69)61-36(50(76)77)19-13-21-56-51(53)54)62-46(72)38(23-32-14-7-5-8-15-32)63-47(73)39(24-33-16-9-6-10-17-33)64-49(75)41(26-42(67)68)65-44(70)35(18-11-12-20-52)60-48(74)40(59-31(4)66)25-34-27-55-28-57-34/h27-30,32-33,35-41H,5-26,52H2,1-4H3,(H,55,57)(H,58,71)(H,59,66)(H,60,74)(H,61,69)(H,62,72)(H,63,73)(H,64,75)(H,65,70)(H,67,68)(H,76,77)(H4,53,54,56)/t30-,35?,36-,37-,38+,39+,40-,41-/m0/s1 | PDB
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UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 6.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
C5a anaphylatoxin chemotactic receptor 1
(Homo sapiens (Human)) | BDBM50008227
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)Show SMILES C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:38.41,55.58,16.17,wD:27.29,5.5,46.49,69.73,1.0,(28.72,-8.78,;28.75,-10.31,;27.44,-11.11,;26.09,-10.37,;26.06,-8.83,;24.76,-11.16,;24.8,-12.7,;26.15,-13.44,;26.18,-14.99,;27.54,-15.73,;28.85,-14.93,;28.81,-13.38,;27.46,-12.64,;23.42,-10.42,;22.1,-11.22,;22.13,-12.75,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;22,-6.6,;23.32,-5.81,;24.67,-6.55,;24.7,-8.09,;23.38,-8.89,;19.43,-11.27,;18.08,-10.53,;18.06,-9,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;19.47,-12.82,;20.82,-13.56,;20.85,-15.1,;19.54,-15.9,;18.19,-15.16,;15.42,-10.59,;14.1,-11.38,;14.14,-12.93,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;11.44,-11.45,;10.09,-10.7,;10.05,-9.16,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;7.43,-10.77,;6.11,-11.56,;6.14,-13.1,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;3.45,-11.62,;2.1,-10.88,;.78,-11.67,;2.06,-9.34,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C54H72N14O12/c1-32(46(72)64-39(53(79)80)22-14-24-59-54(56)57)61-48(74)40(25-34-15-6-3-7-16-34)65-49(75)41(26-35-17-8-4-9-18-35)66-50(76)42(27-36-19-10-5-11-20-36)67-52(78)44(29-45(70)71)68-47(73)38(21-12-13-23-55)63-51(77)43(62-33(2)69)28-37-30-58-31-60-37/h3-11,15-20,30-32,38-44H,12-14,21-29,55H2,1-2H3,(H,58,60)(H,61,74)(H,62,69)(H,63,77)(H,64,72)(H,65,75)(H,66,76)(H,67,78)(H,68,73)(H,70,71)(H,79,80)(H4,56,57,59)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1 | PDB
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antibodypedia
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AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor |
J Med Chem 35: 220-3 (1992)
BindingDB Entry DOI: 10.7270/Q21G0K7X |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352620
(CHEMBL1822151)Show SMILES Brc1csc(NC(=O)Cn2c3ccc(cc3ccc2=O)C#N)c1-c1nnc[nH]1 Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-3-1-10(6-20)5-11(13)2-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352621
(CHEMBL1822152)Show SMILES Brc1csc(NC(=O)Cn2c3cc(ccc3ccc2=O)C#N)c1-c1nnc[nH]1 Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-5-10(6-20)1-2-11(13)3-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352624
(CHEMBL1822305 | US9796706, Compound 139)Show SMILES Cn1cnc(n1)-c1c(Br)csc1NC(=O)CN1C(=O)CCc2ncccc12 Show InChI InChI=1S/C17H15BrN6O2S/c1-23-9-20-16(22-23)15-10(18)8-27-17(15)21-13(25)7-24-12-3-2-6-19-11(12)4-5-14(24)26/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437671
(CHEMBL2408057)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437674
(CHEMBL2408066)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM16016
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1 Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 315-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.010
BindingDB Entry DOI: 10.7270/Q24F1R0T |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437660
(CHEMBL2408058)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-19-23(35(6-3)26(36)24-10-9-17-41-24)25(32-28)31-22(27(37)38)18-20-11-13-21(14-12-20)40-29(39)34-15-7-8-16-34/h9-14,17,19,22H,4-8,15-16,18H2,1-3H3,(H,37,38)(H,30,31,32)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437663
(CHEMBL2408059)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-18-24(35(6-3)26(36)21-13-16-41-19-21)25(32-28)31-23(27(37)38)17-20-9-11-22(12-10-20)40-29(39)34-14-7-8-15-34/h9-13,16,18-19,23H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50352620
(CHEMBL1822151)Show SMILES Brc1csc(NC(=O)Cn2c3ccc(cc3ccc2=O)C#N)c1-c1nnc[nH]1 Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-3-1-10(6-20)5-11(13)2-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50352621
(CHEMBL1822152)Show SMILES Brc1csc(NC(=O)Cn2c3cc(ccc3ccc2=O)C#N)c1-c1nnc[nH]1 Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-5-10(6-20)1-2-11(13)3-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352615
(CHEMBL1822146)Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1 Show InChI InChI=1S/C18H11BrF3N5O2S/c19-11-7-30-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352618
(CHEMBL1822149)Show SMILES FC(F)(F)Oc1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1 Show InChI InChI=1S/C18H11BrF3N5O3S/c19-11-7-31-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(30-18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352628
(CHEMBL1822309 | US9796706, Compound 136)Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(C#N)c3-c3cscn3)c(=O)ccc2c1 Show InChI InChI=1S/C20H11F3N4O2S2/c21-20(22,23)13-2-3-15-11(5-13)1-4-17(29)27(15)7-16(28)26-19-18(12(6-24)8-31-19)14-9-30-10-25-14/h1-5,8-10H,7H2,(H,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437669
(CHEMBL2408056)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-10-9-11-23(32)19-22)27(35-30)34-25(29(40)41)18-21-12-14-24(15-13-21)43-31(42)37-16-7-8-17-37/h9-15,19-20,25H,4-8,16-18H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437666
(CHEMBL2408055)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)23-11-7-8-12-24(23)32)27(35-30)34-25(29(40)41)19-21-13-15-22(16-14-21)43-31(42)37-17-9-10-18-37/h7-8,11-16,20,25H,4-6,9-10,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437662
(CHEMBL2408061)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C28H35N7O5S/c1-4-33(5-2)27-30-18-22(35(6-3)25(36)24-29-13-16-41-24)23(32-27)31-21(26(37)38)17-19-9-11-20(12-10-19)40-28(39)34-14-7-8-15-34/h9-13,16,18,21H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50437674
(CHEMBL2408066)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1 |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50352624
(CHEMBL1822305 | US9796706, Compound 139)Show SMILES Cn1cnc(n1)-c1c(Br)csc1NC(=O)CN1C(=O)CCc2ncccc12 Show InChI InChI=1S/C17H15BrN6O2S/c1-23-9-20-16(22-23)15-10(18)8-27-17(15)21-13(25)7-24-12-3-2-6-19-11(12)4-5-14(24)26/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352613
(CHEMBL1822144)Show SMILES FC(F)(F)c1cc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccn2n1 Show InChI InChI=1S/C15H9BrF3N7O2S/c16-7-5-29-14(12(7)13-20-6-21-23-13)22-9(27)4-25-10-3-8(15(17,18)19)24-26(10)2-1-11(25)28/h1-3,5-6H,4H2,(H,22,27)(H,20,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352614
(CHEMBL1822145)Show SMILES Fc1cc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c2cc1F Show InChI InChI=1S/C17H10BrF2N5O2S/c18-9-6-28-17(15(9)16-21-7-22-24-16)23-13(26)5-25-12-4-11(20)10(19)3-8(12)1-2-14(25)27/h1-4,6-7H,5H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437668
(CHEMBL2407099)Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437665
(CHEMBL2408065)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C30H43N7O5/c1-4-34(5-2)28-31-21-25(37(6-3)29(40)35-16-8-7-9-17-35)26(33-28)32-24(27(38)39)20-22-12-14-23(15-13-22)42-30(41)36-18-10-11-19-36/h12-15,21,24H,4-11,16-20H2,1-3H3,(H,38,39)(H,31,32,33)/t24-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437673
(CHEMBL2407892)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H33F3N6O5/c1-4-33(5-2)24-30-16-20(35(6-3)23(38)26(27,28)29)21(32-24)31-19(22(36)37)15-17-9-11-18(12-10-17)40-25(39)34-13-7-8-14-34/h9-12,16,19H,4-8,13-15H2,1-3H3,(H,36,37)(H,30,31,32)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-7
(Homo sapiens (Human)) | BDBM50437675
(CHEMBL2408062)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)23-11-7-8-16-31-23)26(34-29)33-24(28(39)40)19-21-12-14-22(15-13-21)42-30(41)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1 |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM16016
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1 Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 315-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.010
BindingDB Entry DOI: 10.7270/Q24F1R0T |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352609
(CHEMBL1822140)Show SMILES Brc1csc(NC(=O)Cn2c3ccncc3ccc2=O)c1-c1nnc[nH]1 Show InChI InChI=1S/C16H11BrN6O2S/c17-10-7-26-16(14(10)15-19-8-20-22-15)21-12(24)6-23-11-3-4-18-5-9(11)1-2-13(23)25/h1-5,7-8H,6H2,(H,21,24)(H,19,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352610
(CHEMBL1822141)Show SMILES FC(F)(F)c1cc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2cn1 Show InChI InChI=1S/C17H10BrF3N6O2S/c18-9-6-30-16(14(9)15-23-7-24-26-15)25-12(28)5-27-10-3-11(17(19,20)21)22-4-8(10)1-2-13(27)29/h1-4,6-7H,5H2,(H,25,28)(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352626
(CHEMBL1822307 | US9796706, Compound 131)Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(C#N)c3-c3ncco3)c(=O)ccc2c1 Show InChI InChI=1S/C20H11F3N4O3S/c21-20(22,23)13-2-3-14-11(7-13)1-4-16(29)27(14)9-15(28)26-19-17(12(8-24)10-31-19)18-25-5-6-30-18/h1-7,10H,9H2,(H,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Integrin alpha-4/beta-1
(Homo sapiens (Human)) | BDBM50437672
(CHEMBL2408060)Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O6/c1-4-33(5-2)28-30-18-24(35(6-3)26(36)21-13-16-40-19-21)25(32-28)31-23(27(37)38)17-20-9-11-22(12-10-20)41-29(39)34-14-7-8-15-34/h9-13,16,18-19,23H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin |
Bioorg Med Chem Lett 23: 4370-3 (2013)
Article DOI: 10.1016/j.bmcl.2013.05.076
BindingDB Entry DOI: 10.7270/Q22J6D91 |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 10
(Homo sapiens (Human)) | BDBM50352614
(CHEMBL1822145)Show SMILES Fc1cc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c2cc1F Show InChI InChI=1S/C17H10BrF2N5O2S/c18-9-6-28-17(15(9)16-21-7-22-24-16)23-13(26)5-25-12-4-11(20)10(19)3-8(12)1-2-14(25)27/h1-4,6-7H,5H2,(H,23,26)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 8
(Homo sapiens (Human)) | BDBM50352608
(CHEMBL1822139)Show SMILES O=C(CN1C(=O)CCc2ncccc12)Nc1scc(C#N)c1-c1nnc[nH]1 Show InChI InChI=1S/C17H13N7O2S/c18-6-10-8-27-17(15(10)16-20-9-21-23-16)22-13(25)7-24-12-2-1-5-19-11(12)3-4-14(24)26/h1-2,5,8-9H,3-4,7H2,(H,22,25)(H,20,21,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
Mitogen-activated protein kinase 9
(Homo sapiens (Human)) | BDBM50352615
(CHEMBL1822146)Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1 Show InChI InChI=1S/C18H11BrF3N5O2S/c19-11-7-30-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay |
Bioorg Med Chem Lett 21: 5521-7 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K |
More data for this
Ligand-Target Pair | |
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