Found 12 hits with Last Name = 'lu' and Initial = 'wy' 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 |
|---|
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50436123
(L-STINGIN)Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC2=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r,wU:17.17,79.81,67.72,58.59,43.43,35.35,106.110,120.126,4.4,134.140,143.149,wD:25.25,13.13,74.76,54.90,88.92,31.31,94.97,8.7,(32.63,-3.94,;32.63,-5.48,;31.3,-6.25,;33.95,-6.25,;33.95,-7.79,;32.63,-8.56,;32.63,-10.1,;33.95,-10.87,;31.3,-10.87,;31.3,-12.41,;32.63,-13.18,;19.28,-22.44,;19.26,-23.98,;17.93,-24.73,;17.9,-26.27,;16.56,-27.02,;15.24,-26.23,;16.55,-28.56,;15.2,-29.31,;13.88,-28.52,;12.53,-29.28,;13.9,-26.99,;17.87,-29.35,;19.21,-28.6,;19.23,-27.06,;20.53,-29.38,;20.52,-30.92,;21.87,-28.62,;21.89,-27.08,;17.96,-10.87,;19.31,-10.1,;19.31,-8.56,;17.96,-7.79,;16.63,-8.56,;16.63,-10.1,;15.3,-7.79,;15.3,-6.25,;16.63,-5.48,;17.96,-6.25,;16.63,-3.94,;13.97,-8.56,;13.97,-10.1,;15.3,-10.87,;12.63,-10.87,;11.3,-10.1,;11.3,-8.56,;12.63,-7.8,;12.62,-6.25,;11.29,-5.48,;9.96,-6.25,;9.96,-7.79,;12.63,-12.41,;11.3,-13.18,;9.97,-12.41,;11.3,-14.72,;9.97,-15.49,;8.64,-14.72,;8.64,-13.18,;7.3,-15.49,;5.97,-14.72,;4.64,-15.49,;4.64,-17.02,;5.97,-17.79,;3.31,-17.79,;7.3,-17.02,;8.64,-17.79,;9.97,-17.02,;8.64,-19.33,;7.25,-20.05,;7.77,-21.64,;9.46,-21.62,;9.99,-20.02,;11.32,-19.27,;11.34,-17.73,;12.64,-20.05,;13.99,-19.29,;12.63,-21.59,;13.95,-22.37,;15.29,-21.62,;13.93,-23.91,;12.58,-24.66,;12.58,-26.2,;11.24,-26.97,;11.21,-28.51,;9.88,-29.26,;15.26,-24.7,;16.6,-23.94,;16.62,-22.41,;12.63,-15.49,;12.63,-17.02,;13.97,-14.72,;20.63,-7.79,;20.63,-6.25,;21.96,-8.56,;21.96,-10.1,;20.63,-10.87,;20.63,-12.41,;21.98,-13.18,;21.98,-14.73,;20.66,-15.5,;20.66,-17.03,;19.31,-14.73,;19.31,-13.18,;23.29,-10.87,;23.29,-12.41,;24.63,-10.1,;24.63,-8.56,;23.29,-7.79,;23.21,-5.8,;22.01,-5,;22.35,-3.5,;23.89,-3.36,;24.8,-2.13,;26.33,-2.32,;26.93,-3.74,;26.02,-4.96,;24.49,-4.78,;25.96,-7.79,;25.96,-6.25,;27.29,-8.56,;28.63,-7.79,;28.63,-6.25,;29.97,-5.48,;29.97,-3.94,;31.3,-3.17,;31.3,-1.64,;32.63,-.87,;29.97,-.87,;29.97,-8.56,;31.3,-7.79,;29.97,-10.1,;35.29,-8.56,;35.29,-10.1,;36.62,-7.79,;37.96,-8.56,;39.29,-7.79,;39.29,-6.25,;37.96,-5.48,;37.96,-3.94,;36.62,-6.25,;37.96,-10.1,;39.29,-10.87,;36.62,-10.87,;36.62,-12.41,;37.96,-13.18,;37.96,-14.72,;36.71,-15.63,;37.18,-17.08,;38.73,-17.09,;39.21,-15.63,;35.29,-13.18,;35.29,-14.72,;33.95,-12.41,)| Show InChI InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 214 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest University
Curated by ChEMBL
| Assay Description
Inhibition of TMRA-p53 binding to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 21: 4045-50 (2013)
Article DOI: 10.1016/j.bmc.2013.04.039
BindingDB Entry DOI: 10.7270/Q2TM7CH6 |
More data for this
Ligand-Target Pair | |
5'-nucleotidase
(Homo sapiens (Human)) | BDBM50456973
(Clathrodin)Show InChI InChI=1S/C11H13N5O/c12-11-15-7-8(16-11)3-1-6-14-10(17)9-4-2-5-13-9/h1-5,7,13H,6H2,(H,14,17)(H3,12,15,16)/b3-1+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
5'-nucleotidase
(Homo sapiens (Human)) | BDBM50220547
(4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-ami...)Show SMILES Nc1ncc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 |w:6.6| Show InChI InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50436122
(CHEMBL2397471)Show SMILES CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)[C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(O)=O |r,wU:25.25,13.13,74.76,54.90,88.92,31.31,94.97,8.7,wD:17.17,79.81,67.72,58.59,43.43,35.35,106.110,120.126,4.4,134.140,143.149,(33.91,-36.23,;33.91,-37.77,;32.58,-38.54,;35.24,-38.54,;35.24,-40.08,;33.91,-40.85,;33.91,-42.39,;35.24,-43.16,;32.58,-43.16,;32.58,-44.7,;33.91,-45.47,;20.57,-54.73,;20.55,-56.27,;19.21,-57.02,;19.19,-58.56,;17.84,-59.31,;16.53,-58.52,;17.83,-60.85,;16.49,-61.6,;15.17,-60.81,;13.82,-61.56,;15.19,-59.27,;19.15,-61.64,;20.49,-60.89,;20.51,-59.35,;21.82,-61.66,;21.81,-63.2,;23.16,-60.91,;23.18,-59.37,;19.25,-43.16,;20.59,-42.39,;20.59,-40.85,;19.25,-40.08,;17.91,-40.85,;17.91,-42.39,;16.58,-40.08,;16.58,-38.54,;17.91,-37.77,;19.25,-38.54,;17.91,-36.23,;15.26,-40.85,;15.26,-42.39,;16.58,-43.16,;13.92,-43.16,;12.59,-42.39,;12.59,-40.85,;13.91,-40.09,;13.91,-38.54,;12.58,-37.77,;11.25,-38.54,;11.25,-40.09,;13.92,-44.7,;12.59,-45.47,;11.26,-44.7,;12.59,-47.01,;11.26,-47.78,;9.92,-47.01,;9.92,-45.47,;8.58,-47.78,;7.25,-47.01,;5.93,-47.78,;5.93,-49.31,;7.25,-50.08,;4.6,-50.08,;8.58,-49.31,;9.92,-50.08,;11.26,-49.31,;9.92,-51.62,;8.54,-52.33,;9.05,-53.93,;10.75,-53.9,;11.27,-52.31,;12.61,-51.57,;12.62,-50.03,;13.93,-52.34,;15.28,-51.58,;13.92,-53.87,;15.24,-54.65,;16.57,-53.91,;15.21,-56.19,;13.87,-56.95,;13.86,-58.49,;12.52,-59.26,;12.5,-60.79,;11.17,-61.55,;16.55,-56.98,;17.89,-56.23,;17.9,-54.7,;13.92,-47.78,;13.92,-49.31,;15.26,-47.01,;21.92,-40.08,;21.92,-38.54,;23.25,-40.85,;23.25,-42.39,;21.92,-43.16,;21.92,-44.7,;23.26,-45.48,;23.27,-47.02,;21.94,-47.79,;21.94,-49.32,;20.59,-47.02,;20.59,-45.47,;24.58,-43.16,;24.58,-44.7,;25.92,-42.39,;25.92,-40.85,;24.58,-40.08,;24.49,-38.09,;23.29,-37.29,;23.64,-35.79,;25.17,-35.65,;26.08,-34.42,;27.62,-34.61,;28.21,-36.03,;27.31,-37.24,;25.78,-37.07,;27.24,-40.08,;27.24,-38.54,;28.58,-40.85,;29.92,-40.08,;29.92,-38.54,;31.26,-37.77,;31.26,-36.23,;32.58,-35.46,;32.58,-33.93,;33.91,-33.16,;31.26,-33.16,;31.26,-40.85,;32.58,-40.08,;31.26,-42.39,;36.58,-40.85,;36.58,-42.39,;37.9,-40.08,;39.25,-40.85,;40.58,-40.08,;40.58,-38.54,;39.25,-37.77,;39.25,-36.23,;37.9,-38.54,;39.25,-42.39,;40.58,-43.16,;37.9,-43.16,;37.9,-44.7,;39.25,-45.47,;39.25,-47.01,;37.99,-47.91,;38.47,-49.37,;40.02,-49.37,;40.5,-47.91,;36.58,-45.47,;36.58,-47.01,;35.24,-44.7,)| Show InChI InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m1/s1 | 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 | 2.03E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Southwest University
Curated by ChEMBL
| Assay Description
Inhibition of TMRA-p53 binding to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 21: 4045-50 (2013)
Article DOI: 10.1016/j.bmc.2013.04.039
BindingDB Entry DOI: 10.7270/Q2TM7CH6 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50392244
(CHEMBL2153475)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |r,wU:38.43,22.30,8.8,90.95,wD:81.87,67.83,53.67,46.46,33.34,13.18,4.4,98.103,(32.98,-24.45,;32.95,-26.01,;34.25,-26.8,;31.61,-26.75,;31.58,-28.3,;30.23,-29.05,;28.92,-28.27,;28.95,-26.71,;27.56,-29.01,;27.53,-30.54,;26.25,-28.23,;24.9,-28.98,;24.86,-30.5,;23.59,-28.19,;23.62,-26.64,;24.96,-25.91,;24.98,-24.35,;23.65,-23.55,;26.31,-23.61,;22.23,-28.94,;20.92,-28.16,;20.96,-26.6,;19.57,-28.9,;19.53,-30.43,;20.86,-31.24,;22.22,-30.47,;23.54,-31.25,;23.52,-32.79,;22.17,-33.55,;20.85,-32.75,;18.26,-28.12,;16.9,-28.87,;16.87,-30.39,;15.59,-28.08,;15.63,-26.53,;14.24,-28.83,;12.93,-28.05,;12.96,-26.49,;11.57,-28.79,;11.55,-30.32,;12.87,-31.13,;12.84,-32.64,;14.23,-30.37,;10.26,-28,;8.91,-28.74,;8.88,-30.28,;7.6,-27.95,;7.7,-26.41,;6.06,-26.05,;5.21,-27.5,;6.32,-28.76,;6.1,-30.28,;7.31,-31.24,;4.68,-30.86,;3.47,-29.91,;2.04,-30.48,;.73,-29.66,;-.45,-30.64,;.12,-32.07,;-.56,-33.45,;.3,-34.73,;1.84,-34.63,;2.51,-33.24,;1.66,-31.97,;4.46,-32.38,;5.67,-33.33,;7.09,-32.76,;5.45,-34.86,;4.02,-35.43,;3.8,-36.95,;4.9,-38.02,;4.22,-39.4,;2.7,-39.18,;1.51,-40.17,;.07,-39.64,;-.19,-38.12,;.99,-37.14,;2.44,-37.67,;6.66,-35.81,;8.08,-35.24,;8.3,-33.71,;9.29,-36.19,;10.72,-35.61,;9.07,-37.71,;7.65,-38.28,;6.44,-37.33,;7.43,-39.81,;32.89,-29.09,;32.86,-30.61,;34.25,-28.34,;35.56,-29.12,;35.52,-30.65,;36.85,-31.45,;36.83,-32.97,;38.21,-30.7,;36.91,-28.38,;36.94,-26.82,;38.22,-29.16,;39.58,-28.41,;39.61,-26.86,;40.95,-26.12,;40.97,-24.56,;42.31,-23.83,;42.34,-22.28,;41.01,-21.47,;43.67,-21.54,;40.89,-29.2,;42.24,-28.45,;40.85,-30.72,)| Show InChI InChI=1S/C75H105N17O17/c1-39(2)30-54(90-72(106)60-25-17-29-92(60)73(107)59(35-46-38-81-51-23-15-13-21-48(46)51)91-71(105)58(88-65(99)49(76)36-62(95)96)34-45-37-80-50-22-14-12-20-47(45)50)67(101)83-43(8)64(98)87-57(33-44-18-10-9-11-19-44)70(104)84-52(26-27-61(93)94)66(100)82-42(7)63(97)86-55(31-40(3)4)69(103)89-56(32-41(5)6)68(102)85-53(74(108)109)24-16-28-79-75(77)78/h9-15,18-23,37-43,49,52-60,80-81H,16-17,24-36,76H2,1-8H3,(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,90,106)(H,91,105)(H,93,94)(H,95,96)(H,108,109)(H4,77,78,79)/t42-,43-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1 | 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 | n/a | 53 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by... |
J Med Chem 55: 6237-41 (2012)
Article DOI: 10.1021/jm3005465
BindingDB Entry DOI: 10.7270/Q20P1143 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50436122
(CHEMBL2397471)Show SMILES CC(C)C[C@@H](NC(=O)[C@H]1CSSC[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC2=O)[C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cnc[nH]1)C(O)=O |r,wU:25.25,13.13,74.76,54.90,88.92,31.31,94.97,8.7,wD:17.17,79.81,67.72,58.59,43.43,35.35,106.110,120.126,4.4,134.140,143.149,(33.91,-36.23,;33.91,-37.77,;32.58,-38.54,;35.24,-38.54,;35.24,-40.08,;33.91,-40.85,;33.91,-42.39,;35.24,-43.16,;32.58,-43.16,;32.58,-44.7,;33.91,-45.47,;20.57,-54.73,;20.55,-56.27,;19.21,-57.02,;19.19,-58.56,;17.84,-59.31,;16.53,-58.52,;17.83,-60.85,;16.49,-61.6,;15.17,-60.81,;13.82,-61.56,;15.19,-59.27,;19.15,-61.64,;20.49,-60.89,;20.51,-59.35,;21.82,-61.66,;21.81,-63.2,;23.16,-60.91,;23.18,-59.37,;19.25,-43.16,;20.59,-42.39,;20.59,-40.85,;19.25,-40.08,;17.91,-40.85,;17.91,-42.39,;16.58,-40.08,;16.58,-38.54,;17.91,-37.77,;19.25,-38.54,;17.91,-36.23,;15.26,-40.85,;15.26,-42.39,;16.58,-43.16,;13.92,-43.16,;12.59,-42.39,;12.59,-40.85,;13.91,-40.09,;13.91,-38.54,;12.58,-37.77,;11.25,-38.54,;11.25,-40.09,;13.92,-44.7,;12.59,-45.47,;11.26,-44.7,;12.59,-47.01,;11.26,-47.78,;9.92,-47.01,;9.92,-45.47,;8.58,-47.78,;7.25,-47.01,;5.93,-47.78,;5.93,-49.31,;7.25,-50.08,;4.6,-50.08,;8.58,-49.31,;9.92,-50.08,;11.26,-49.31,;9.92,-51.62,;8.54,-52.33,;9.05,-53.93,;10.75,-53.9,;11.27,-52.31,;12.61,-51.57,;12.62,-50.03,;13.93,-52.34,;15.28,-51.58,;13.92,-53.87,;15.24,-54.65,;16.57,-53.91,;15.21,-56.19,;13.87,-56.95,;13.86,-58.49,;12.52,-59.26,;12.5,-60.79,;11.17,-61.55,;16.55,-56.98,;17.89,-56.23,;17.9,-54.7,;13.92,-47.78,;13.92,-49.31,;15.26,-47.01,;21.92,-40.08,;21.92,-38.54,;23.25,-40.85,;23.25,-42.39,;21.92,-43.16,;21.92,-44.7,;23.26,-45.48,;23.27,-47.02,;21.94,-47.79,;21.94,-49.32,;20.59,-47.02,;20.59,-45.47,;24.58,-43.16,;24.58,-44.7,;25.92,-42.39,;25.92,-40.85,;24.58,-40.08,;24.49,-38.09,;23.29,-37.29,;23.64,-35.79,;25.17,-35.65,;26.08,-34.42,;27.62,-34.61,;28.21,-36.03,;27.31,-37.24,;25.78,-37.07,;27.24,-40.08,;27.24,-38.54,;28.58,-40.85,;29.92,-40.08,;29.92,-38.54,;31.26,-37.77,;31.26,-36.23,;32.58,-35.46,;32.58,-33.93,;33.91,-33.16,;31.26,-33.16,;31.26,-40.85,;32.58,-40.08,;31.26,-42.39,;36.58,-40.85,;36.58,-42.39,;37.9,-40.08,;39.25,-40.85,;40.58,-40.08,;40.58,-38.54,;39.25,-37.77,;39.25,-36.23,;37.9,-38.54,;39.25,-42.39,;40.58,-43.16,;37.9,-43.16,;37.9,-44.7,;39.25,-45.47,;39.25,-47.01,;37.99,-47.91,;38.47,-49.37,;40.02,-49.37,;40.5,-47.91,;36.58,-45.47,;36.58,-47.01,;35.24,-44.7,)| Show InChI InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m1/s1 | 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 | n/a | 2.65E+4 | n/a | n/a | n/a | n/a | n/a |
Southwest University
Curated by ChEMBL
| Assay Description
Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis |
Bioorg Med Chem 21: 4045-50 (2013)
Article DOI: 10.1016/j.bmc.2013.04.039
BindingDB Entry DOI: 10.7270/Q2TM7CH6 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50436123
(L-STINGIN)Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC2=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O |r,wU:17.17,79.81,67.72,58.59,43.43,35.35,106.110,120.126,4.4,134.140,143.149,wD:25.25,13.13,74.76,54.90,88.92,31.31,94.97,8.7,(32.63,-3.94,;32.63,-5.48,;31.3,-6.25,;33.95,-6.25,;33.95,-7.79,;32.63,-8.56,;32.63,-10.1,;33.95,-10.87,;31.3,-10.87,;31.3,-12.41,;32.63,-13.18,;19.28,-22.44,;19.26,-23.98,;17.93,-24.73,;17.9,-26.27,;16.56,-27.02,;15.24,-26.23,;16.55,-28.56,;15.2,-29.31,;13.88,-28.52,;12.53,-29.28,;13.9,-26.99,;17.87,-29.35,;19.21,-28.6,;19.23,-27.06,;20.53,-29.38,;20.52,-30.92,;21.87,-28.62,;21.89,-27.08,;17.96,-10.87,;19.31,-10.1,;19.31,-8.56,;17.96,-7.79,;16.63,-8.56,;16.63,-10.1,;15.3,-7.79,;15.3,-6.25,;16.63,-5.48,;17.96,-6.25,;16.63,-3.94,;13.97,-8.56,;13.97,-10.1,;15.3,-10.87,;12.63,-10.87,;11.3,-10.1,;11.3,-8.56,;12.63,-7.8,;12.62,-6.25,;11.29,-5.48,;9.96,-6.25,;9.96,-7.79,;12.63,-12.41,;11.3,-13.18,;9.97,-12.41,;11.3,-14.72,;9.97,-15.49,;8.64,-14.72,;8.64,-13.18,;7.3,-15.49,;5.97,-14.72,;4.64,-15.49,;4.64,-17.02,;5.97,-17.79,;3.31,-17.79,;7.3,-17.02,;8.64,-17.79,;9.97,-17.02,;8.64,-19.33,;7.25,-20.05,;7.77,-21.64,;9.46,-21.62,;9.99,-20.02,;11.32,-19.27,;11.34,-17.73,;12.64,-20.05,;13.99,-19.29,;12.63,-21.59,;13.95,-22.37,;15.29,-21.62,;13.93,-23.91,;12.58,-24.66,;12.58,-26.2,;11.24,-26.97,;11.21,-28.51,;9.88,-29.26,;15.26,-24.7,;16.6,-23.94,;16.62,-22.41,;12.63,-15.49,;12.63,-17.02,;13.97,-14.72,;20.63,-7.79,;20.63,-6.25,;21.96,-8.56,;21.96,-10.1,;20.63,-10.87,;20.63,-12.41,;21.98,-13.18,;21.98,-14.73,;20.66,-15.5,;20.66,-17.03,;19.31,-14.73,;19.31,-13.18,;23.29,-10.87,;23.29,-12.41,;24.63,-10.1,;24.63,-8.56,;23.29,-7.79,;23.21,-5.8,;22.01,-5,;22.35,-3.5,;23.89,-3.36,;24.8,-2.13,;26.33,-2.32,;26.93,-3.74,;26.02,-4.96,;24.49,-4.78,;25.96,-7.79,;25.96,-6.25,;27.29,-8.56,;28.63,-7.79,;28.63,-6.25,;29.97,-5.48,;29.97,-3.94,;31.3,-3.17,;31.3,-1.64,;32.63,-.87,;29.97,-.87,;29.97,-8.56,;31.3,-7.79,;29.97,-10.1,;35.29,-8.56,;35.29,-10.1,;36.62,-7.79,;37.96,-8.56,;39.29,-7.79,;39.29,-6.25,;37.96,-5.48,;37.96,-3.94,;36.62,-6.25,;37.96,-10.1,;39.29,-10.87,;36.62,-10.87,;36.62,-12.41,;37.96,-13.18,;37.96,-14.72,;36.71,-15.63,;37.18,-17.08,;38.73,-17.09,;39.21,-15.63,;35.29,-13.18,;35.29,-14.72,;33.95,-12.41,)| Show InChI InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a |
Southwest University
Curated by ChEMBL
| Assay Description
Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis |
Bioorg Med Chem 21: 4045-50 (2013)
Article DOI: 10.1016/j.bmc.2013.04.039
BindingDB Entry DOI: 10.7270/Q2TM7CH6 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50392243
(CHEMBL2153474)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |r,wU:88.93,81.85,54.64,41.46,17.22,4.4,102.105,wD:86.90,66.81,49.50,26.38,8.13,94.97,(29.11,-49.65,;29.11,-48.11,;30.44,-47.34,;27.78,-47.34,;27.77,-45.8,;26.43,-45.03,;25.1,-45.8,;25.11,-47.34,;23.77,-45.03,;23.77,-43.49,;25.11,-42.71,;25.11,-41.17,;26.44,-40.41,;26.43,-38.84,;22.44,-45.8,;21.1,-45.03,;21.1,-43.49,;19.77,-45.8,;19.77,-47.34,;21.1,-48.1,;21.1,-49.64,;19.77,-50.42,;22.44,-50.42,;18.43,-45.03,;17.09,-45.8,;17.09,-47.34,;15.76,-45.03,;15.76,-43.49,;17.09,-42.72,;17.09,-41.18,;18.43,-40.41,;19.76,-41.17,;19.76,-42.71,;18.43,-43.49,;21.09,-40.39,;22.43,-41.16,;21.09,-38.85,;22.42,-39.61,;14.43,-45.8,;13.09,-45.03,;13.1,-43.49,;11.75,-45.8,;11.76,-47.34,;13.1,-48.11,;14.43,-47.34,;13.1,-49.65,;10.42,-45.03,;9.09,-45.8,;9.09,-47.35,;7.75,-45.03,;7.75,-43.49,;6.42,-45.8,;5.09,-45.03,;5.09,-43.49,;3.75,-45.81,;3.75,-47.34,;5.09,-48.11,;6.42,-47.34,;7.75,-48.12,;7.75,-49.66,;9.09,-50.42,;6.42,-50.42,;5.09,-49.66,;2.41,-45.03,;1.08,-45.8,;1.08,-47.34,;-.25,-45.03,;-.25,-43.49,;1.09,-42.72,;2.49,-43.35,;3.52,-42.2,;2.74,-40.86,;3.22,-39.39,;2.19,-38.25,;2.67,-36.78,;.68,-38.58,;.21,-40.04,;1.24,-41.19,;-1.59,-45.8,;-2.92,-45.03,;-2.92,-43.5,;-4.26,-45.81,;-4.25,-47.35,;-5.58,-45.03,;-6.92,-45.81,;-6.92,-47.35,;-8.26,-45.03,;-9.59,-45.81,;-8.26,-43.49,;-9.59,-42.73,;-6.93,-42.73,;29.1,-45.03,;29.1,-43.49,;30.44,-45.8,;31.77,-45.03,;31.77,-43.49,;33.11,-42.7,;33.11,-41.16,;34.44,-43.47,;33.11,-45.8,;33.11,-47.34,;34.45,-45.02,;35.78,-45.79,;35.78,-47.34,;37.11,-48.1,;37.11,-49.63,;38.45,-50.42,;38.45,-51.95,;37.12,-52.73,;39.79,-52.73,;37.12,-45.03,;38.45,-45.8,;37.11,-43.49,)| Show InChI InChI=1S/C73H104F4N18O18/c1-35(2)27-51(65(106)89-49(71(112)113)12-10-26-83-72(81)82)93-66(107)52(28-36(3)4)92-62(103)47(11-8-9-25-78)87-63(104)48(23-24-58(99)100)88-67(108)54(29-40-13-17-43(18-14-40)73(75,76)77)95-69(110)56(33-57(79)98)91-60(101)37(5)85-64(105)53(30-41-15-20-45(97)21-16-41)94-68(109)55(31-42-34-84-50-32-44(74)19-22-46(42)50)90-61(102)38(6)86-70(111)59(80)39(7)96/h13-22,32,34-39,47-49,51-56,59,84,96-97H,8-12,23-31,33,78,80H2,1-7H3,(H2,79,98)(H,85,105)(H,86,111)(H,87,104)(H,88,108)(H,89,106)(H,90,102)(H,91,101)(H,92,103)(H,93,107)(H,94,109)(H,95,110)(H,99,100)(H,112,113)(H4,81,82,83)/t37-,38-,39-,47-,48-,49-,51-,52-,53-,54-,55-,56-,59-/m1/s1 | 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 | n/a | 0.220 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by... |
J Med Chem 55: 6237-41 (2012)
Article DOI: 10.1021/jm3005465
BindingDB Entry DOI: 10.7270/Q20P1143 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50392242
(CHEMBL2153473)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |r,wU:95.100,88.92,62.72,49.54,25.30,8.12,101.104,wD:93.97,74.88,57.58,34.46,16.21,4.4,(33.04,-24.32,;33.04,-25.86,;34.37,-26.63,;31.7,-26.65,;31.7,-28.19,;30.37,-28.96,;29.03,-28.19,;29.03,-26.65,;27.7,-28.96,;27.71,-30.5,;29.04,-31.27,;29.04,-32.81,;30.37,-30.5,;26.36,-28.18,;25.03,-28.96,;25.04,-30.5,;23.7,-28.19,;23.7,-26.65,;25.04,-25.87,;25.04,-24.33,;26.37,-23.57,;26.36,-22,;22.37,-28.96,;21.03,-28.19,;21.03,-26.65,;19.7,-28.96,;19.7,-30.5,;21.03,-31.26,;21.03,-32.8,;19.7,-33.58,;22.37,-33.58,;18.36,-28.19,;17.02,-28.96,;17.02,-30.5,;15.69,-28.19,;15.69,-26.65,;17.02,-25.88,;17.02,-24.34,;18.36,-23.57,;19.69,-24.33,;19.69,-25.87,;18.36,-26.65,;21.02,-23.55,;22.36,-24.32,;21.02,-22.01,;22.35,-22.77,;14.36,-28.96,;13.02,-28.19,;13.03,-26.65,;11.68,-28.96,;11.69,-30.5,;13.03,-31.27,;14.36,-30.5,;13.03,-32.81,;10.35,-28.19,;9.02,-28.96,;9.02,-30.5,;7.68,-28.19,;7.68,-26.65,;6.35,-28.96,;5.02,-28.19,;5.02,-26.65,;3.68,-28.96,;3.68,-30.5,;5.02,-31.27,;6.35,-30.5,;7.68,-31.28,;7.68,-32.82,;9.02,-33.58,;6.35,-33.58,;5.02,-32.82,;2.34,-28.19,;1.01,-28.96,;1.01,-30.5,;-.32,-28.19,;-.32,-26.65,;1.02,-25.88,;2.42,-26.5,;3.45,-25.36,;2.67,-24.02,;3.15,-22.55,;2.12,-21.41,;.61,-21.74,;.14,-23.2,;1.17,-24.35,;-1.66,-28.96,;-2.99,-28.19,;-2.99,-26.65,;-4.33,-28.97,;-4.32,-30.51,;-5.65,-28.19,;-6.99,-28.97,;-6.99,-30.5,;-8.33,-28.19,;-9.66,-28.97,;-8.33,-26.65,;-9.66,-25.89,;-7,-25.89,;33.04,-28.96,;33.04,-30.5,;34.38,-28.18,;35.71,-28.95,;35.71,-30.5,;37.04,-31.26,;37.04,-32.79,;38.38,-33.57,;38.38,-35.11,;37.05,-35.89,;39.72,-35.89,;37.05,-28.19,;38.38,-28.96,;37.04,-26.64,)| Show InChI InChI=1S/C73H105F3N18O18/c1-36(2)29-51(65(105)88-50(71(111)112)16-12-28-82-72(80)81)92-66(106)52(30-37(3)4)91-62(102)48(15-10-11-27-77)86-63(103)49(25-26-58(98)99)87-67(107)54(31-41-17-21-44(22-18-41)73(74,75)76)94-69(109)56(34-57(78)97)90-60(100)38(5)84-64(104)53(32-42-19-23-45(96)24-20-42)93-68(108)55(33-43-35-83-47-14-9-8-13-46(43)47)89-61(101)39(6)85-70(110)59(79)40(7)95/h8-9,13-14,17-24,35-40,48-56,59,83,95-96H,10-12,15-16,25-34,77,79H2,1-7H3,(H2,78,97)(H,84,104)(H,85,110)(H,86,103)(H,87,107)(H,88,105)(H,89,101)(H,90,100)(H,91,102)(H,92,106)(H,93,108)(H,94,109)(H,98,99)(H,111,112)(H4,80,81,82)/t38-,39-,40-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m1/s1 | 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 | n/a | 0.450 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by... |
J Med Chem 55: 6237-41 (2012)
Article DOI: 10.1021/jm3005465
BindingDB Entry DOI: 10.7270/Q20P1143 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50392241
(CHEMBL2153361)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |r,wU:84.89,77.81,50.60,37.42,17.22,4.4,98.101,wD:82.86,62.77,45.46,26.34,8.13,90.93,(30.19,-17.41,;30.2,-15.86,;31.53,-15.1,;28.87,-15.09,;28.86,-13.55,;27.52,-12.78,;26.19,-13.56,;26.2,-15.1,;24.85,-12.79,;24.85,-11.25,;26.19,-10.46,;26.19,-8.92,;27.53,-8.17,;27.52,-6.6,;23.53,-13.56,;22.19,-12.78,;22.19,-11.24,;20.86,-13.56,;20.86,-15.1,;22.19,-15.86,;22.19,-17.4,;20.86,-18.17,;23.53,-18.18,;19.52,-12.79,;18.18,-13.56,;18.18,-15.1,;16.85,-12.79,;16.85,-11.25,;18.18,-10.47,;19.52,-11.25,;20.85,-10.46,;20.85,-8.92,;19.52,-8.17,;18.18,-8.94,;15.52,-13.56,;14.18,-12.79,;14.18,-11.25,;12.84,-13.56,;12.85,-15.1,;14.19,-15.86,;15.52,-15.1,;14.18,-17.41,;11.51,-12.79,;10.17,-13.56,;10.18,-15.1,;8.84,-12.79,;8.84,-11.25,;7.51,-13.56,;6.18,-12.79,;6.18,-11.25,;4.84,-13.56,;4.84,-15.1,;6.18,-15.87,;7.51,-15.1,;8.84,-15.88,;8.84,-17.42,;10.18,-18.18,;7.51,-18.18,;6.18,-17.41,;3.5,-12.79,;2.17,-13.56,;2.17,-15.1,;.84,-12.79,;.84,-11.25,;2.17,-10.48,;3.58,-11.1,;4.61,-9.96,;3.83,-8.62,;4.31,-7.15,;3.28,-6,;3.75,-4.54,;1.77,-6.33,;1.3,-7.8,;2.33,-8.95,;-.5,-13.56,;-1.84,-12.79,;-1.83,-11.25,;-3.17,-13.56,;-3.16,-15.11,;-4.5,-12.79,;-5.83,-13.56,;-5.83,-15.1,;-7.17,-12.79,;-8.5,-13.57,;-7.17,-11.25,;-8.5,-10.49,;-5.84,-10.49,;30.19,-12.79,;30.19,-11.25,;31.53,-13.56,;32.86,-12.78,;32.86,-11.24,;34.2,-10.46,;34.2,-8.92,;35.53,-11.23,;34.2,-13.55,;34.2,-15.09,;35.54,-12.77,;36.87,-13.54,;36.87,-15.1,;38.2,-15.85,;38.2,-17.39,;39.54,-18.17,;39.54,-19.71,;38.21,-20.48,;40.88,-20.48,;38.21,-12.78,;39.54,-13.55,;38.19,-11.24,)| Show InChI InChI=1S/C72H105FN18O18/c1-36(2)28-51(65(102)85-49(71(108)109)17-13-27-79-72(77)78)89-66(103)52(29-37(3)4)88-62(99)47(16-11-12-26-74)83-63(100)48(24-25-58(95)96)84-67(104)54(30-41-14-9-8-10-15-41)91-69(106)56(34-57(75)94)87-60(97)38(5)81-64(101)53(31-42-18-21-45(93)22-19-42)90-68(105)55(32-43-35-80-50-33-44(73)20-23-46(43)50)86-61(98)39(6)82-70(107)59(76)40(7)92/h8-10,14-15,18-23,33,35-40,47-49,51-56,59,80,92-93H,11-13,16-17,24-32,34,74,76H2,1-7H3,(H2,75,94)(H,81,101)(H,82,107)(H,83,100)(H,84,104)(H,85,102)(H,86,98)(H,87,97)(H,88,99)(H,89,103)(H,90,105)(H,91,106)(H,95,96)(H,108,109)(H4,77,78,79)/t38-,39-,40-,47-,48-,49-,51-,52-,53-,54-,55-,56-,59-/m1/s1 | 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 | n/a | 14 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by... |
J Med Chem 55: 6237-41 (2012)
Article DOI: 10.1021/jm3005465
BindingDB Entry DOI: 10.7270/Q20P1143 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50392240
(CHEMBL2153360)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@@H](C)O)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |r,wU:91.96,84.88,58.68,45.50,25.30,8.12,97.100,wD:89.93,70.84,53.54,34.42,16.21,4.4,(32.72,5.46,;32.72,3.92,;34.05,3.15,;31.38,3.14,;31.38,1.6,;30.05,.83,;28.71,1.6,;28.72,3.14,;27.38,.83,;27.39,-.71,;28.72,-1.48,;28.72,-3.03,;30.05,-.71,;26.05,1.6,;24.71,.83,;24.72,-.71,;23.38,1.6,;23.38,3.14,;24.72,3.92,;24.72,5.46,;26.05,6.22,;26.04,7.8,;22.05,.82,;20.71,1.6,;20.71,3.14,;19.38,.83,;19.38,-.71,;20.71,-1.48,;20.72,-3.02,;19.38,-3.79,;22.05,-3.79,;18.04,1.6,;16.7,.82,;16.7,-.72,;15.37,1.59,;15.37,3.13,;16.7,3.91,;18.04,3.14,;19.37,3.92,;19.37,5.46,;18.04,6.22,;16.7,5.45,;14.04,.83,;12.71,1.6,;12.71,3.14,;11.37,.82,;11.37,-.72,;12.71,-1.48,;14.04,-.71,;12.71,-3.03,;10.04,1.6,;8.7,.82,;8.7,-.72,;7.36,1.59,;7.36,3.14,;6.03,.82,;4.7,1.59,;4.7,3.14,;3.36,.82,;3.36,-.72,;4.7,-1.48,;6.03,-.72,;7.36,-1.49,;7.36,-3.03,;8.7,-3.8,;6.04,-3.8,;4.7,-3.03,;2.03,1.59,;.69,.82,;.69,-.72,;-.64,1.59,;-.63,3.13,;.7,3.91,;2.1,3.28,;3.13,4.42,;2.35,5.76,;2.83,7.23,;1.8,8.38,;.3,8.06,;-.18,6.58,;.85,5.44,;-1.97,.82,;-3.31,1.59,;-3.31,3.13,;-4.64,.82,;-4.64,-.72,;-5.97,1.6,;-7.31,.82,;-7.31,-.72,;-8.65,1.59,;-9.98,.82,;-8.65,3.13,;-9.98,3.9,;-7.32,3.9,;32.72,.83,;32.72,-.71,;34.06,1.61,;35.39,.84,;35.39,-.71,;36.72,-1.47,;36.72,-3.01,;38.06,-3.79,;38.06,-5.33,;36.73,-6.1,;39.4,-6.1,;36.73,1.6,;38.06,.83,;36.72,3.14,)| Show InChI InChI=1S/C72H106N18O18/c1-37(2)30-51(65(101)84-50(71(107)108)21-15-29-78-72(76)77)88-66(102)52(31-38(3)4)87-62(98)48(20-13-14-28-73)82-63(99)49(26-27-58(94)95)83-67(103)54(32-42-16-9-8-10-17-42)90-69(105)56(35-57(74)93)86-60(96)39(5)80-64(100)53(33-43-22-24-45(92)25-23-43)89-68(104)55(34-44-36-79-47-19-12-11-18-46(44)47)85-61(97)40(6)81-70(106)59(75)41(7)91/h8-12,16-19,22-25,36-41,48-56,59,79,91-92H,13-15,20-21,26-35,73,75H2,1-7H3,(H2,74,93)(H,80,100)(H,81,106)(H,82,99)(H,83,103)(H,84,101)(H,85,97)(H,86,96)(H,87,98)(H,88,102)(H,89,104)(H,90,105)(H,94,95)(H,107,108)(H4,76,77,78)/t39-,40-,41-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m1/s1 | 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 | n/a | 37.8 | n/a | n/a | n/a | n/a | n/a |
University of Maryland
Curated by ChEMBL
| Assay Description
Antagonist activity at MDM2 (residues 25 to 109) assessed as inhibition of binding to immobilized p53 (residues 15 to 29) preincubated for 30 mins by... |
J Med Chem 55: 6237-41 (2012)
Article DOI: 10.1021/jm3005465
BindingDB Entry DOI: 10.7270/Q20P1143 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase Mdm2
(Homo sapiens (Human)) | BDBM50436121
(CHEMBL2397473)Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H]1CSSC[C@H]2NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H]3CCCN3C(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](CC(N)=O)NC2=O)C(O)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC1=O)[C@H](C)O |r,wU:17.17,4.4,125.130,113.117,82.85,71.73,58.60,46.47,37.38,99.102,wD:8.13,28.28,139.146,90.113,67.157,150.159,51.56,33.34,95.110,(13.5,-49.28,;15.04,-49.26,;15.03,-50.78,;15.79,-47.91,;17.32,-47.88,;18.09,-46.54,;17.3,-45.23,;15.75,-45.25,;18.06,-43.88,;19.57,-43.87,;20.38,-45.19,;21.91,-45.17,;22.66,-43.82,;22.69,-46.48,;17.26,-42.56,;18.02,-41.21,;19.54,-41.19,;17.23,-39.9,;17.99,-38.55,;15.68,-39.92,;14.94,-41.25,;15.57,-42.66,;14.46,-43.7,;13.11,-42.94,;13.41,-41.43,;18.13,-49.22,;19.65,-49.19,;17.36,-50.56,;18.16,-51.87,;19.7,-51.85,;20.48,-53.18,;32.81,-61.89,;33.53,-61.31,;34.76,-62.24,;34.56,-63.77,;33.14,-64.35,;31.9,-63.42,;32.94,-65.87,;34.16,-66.82,;35.58,-66.24,;36.8,-67.17,;38.22,-66.58,;39.45,-67.51,;31.51,-66.48,;31.31,-68.01,;32.53,-68.94,;29.88,-68.58,;29.68,-70.11,;29.41,-67.64,;27.24,-68.24,;27.04,-69.77,;26.02,-67.29,;26.31,-65.76,;24.72,-65.22,;23.72,-66.56,;24.66,-67.94,;24.26,-69.43,;25.37,-70.52,;22.78,-69.84,;22.39,-71.3,;20.89,-71.72,;20.5,-73.2,;21.59,-74.28,;19.01,-73.6,;21.7,-68.73,;20.21,-69.14,;19.82,-70.62,;19.12,-68.06,;17.62,-68.45,;16.55,-67.36,;16.94,-65.86,;15.06,-67.75,;14.66,-69.24,;15.74,-70.34,;15.35,-71.82,;16.45,-72.9,;17.94,-72.5,;18.33,-71.02,;17.23,-69.94,;13.96,-66.67,;12.48,-67.07,;12.08,-68.56,;11.39,-65.97,;9.91,-66.38,;9.51,-67.87,;8.02,-68.27,;10.59,-68.95,;11.79,-64.5,;13.28,-64.09,;14.37,-65.18,;13.68,-62.59,;15.16,-62.2,;16.25,-63.29,;37.69,-55.54,;38.41,-54.96,;39.64,-55.9,;39.44,-57.43,;38.01,-58.02,;36.79,-57.07,;37.82,-59.55,;39.04,-60.48,;40.45,-59.89,;41.4,-58.36,;41.67,-60.82,;36.38,-60.12,;36.19,-61.65,;37.41,-62.58,;41.06,-55.31,;42.06,-53.78,;42.28,-56.25,;12.89,-61.28,;11.35,-61.3,;10.59,-62.65,;10.56,-59.98,;9.01,-60,;8.27,-61.35,;6.72,-61.38,;5.98,-62.71,;6.75,-64.02,;6.01,-65.37,;8.3,-64.01,;9.04,-62.66,;11.32,-58.64,;10.52,-57.3,;8.98,-57.33,;11.28,-55.98,;10.49,-54.65,;8.94,-54.68,;8.08,-55.94,;6.6,-55.49,;6.56,-53.96,;5.38,-52.96,;5.68,-51.44,;7.12,-50.93,;8.3,-51.93,;8.01,-53.44,;12.83,-55.96,;13.57,-54.61,;12.79,-53.28,;15.11,-54.59,;15.89,-55.92,;17.44,-55.89,;18.23,-57.21,;19.77,-57.19,;20.56,-58.52,;22.1,-58.5,;19.81,-59.87,;15.86,-53.24,;17.39,-53.22,;18.2,-54.55,;19.51,-66.57,;18.43,-65.47,;21,-66.17,)| Show InChI InChI=1S/C97H139N27O25S4/c1-48(2)34-64-84(136)116-67(36-52-16-8-7-9-17-52)89(141)123-78(51(6)125)94(146)112-63(28-30-77(129)130)95(147)124-33-15-22-74(124)93(145)108-50(5)79(131)109-60(20-12-13-31-98)82(134)119-71-44-151-150-43-70(120-85(137)65(35-49(3)4)113-83(135)62(27-29-75(100)127)110-80(132)58(99)39-55-42-104-47-107-55)90(142)111-61(21-14-32-105-97(102)103)81(133)117-68(38-54-41-106-59-19-11-10-18-57(54)59)87(139)115-66(37-53-23-25-56(126)26-24-53)86(138)121-72(91(143)114-64)45-152-153-46-73(96(148)149)122-88(140)69(40-76(101)128)118-92(71)144/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,145)(H,109,131)(H,110,132)(H,111,142)(H,112,146)(H,113,135)(H,114,143)(H,115,139)(H,116,136)(H,117,133)(H,118,144)(H,119,134)(H,120,137)(H,121,138)(H,122,140)(H,123,141)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m1/s1 | 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 | n/a | 1.81E+4 | n/a | n/a | n/a | n/a | n/a |
Southwest University
Curated by ChEMBL
| Assay Description
Binding affinity to MDM2 (25 to 109 amino acids) (unknown origin) after 30 mins by surface plasmon resosnance analysis |
Bioorg Med Chem 21: 4045-50 (2013)
Article DOI: 10.1016/j.bmc.2013.04.039
BindingDB Entry DOI: 10.7270/Q2TM7CH6 |
More data for this
Ligand-Target Pair | |
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