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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Major capsid protein L1'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Major capsid protein L1


(Human papillomavirus type 16)
BDBM50089219
PNG
(CHEMBL3577826)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1/C79H124N20O21/c1-42(2)33-53(97-76(117)60-25-18-32-99(60)77(118)59(38-47-21-13-10-14-22-47)98-70(111)51(26-28-61(82)100)90-75(116)58(40-65(105)106)96-72(113)54(34-43(3)4)92-66(107)48(81)39-64(103)104)67(108)87-41-63(102)88-49(24-17-31-86-79(84)85)68(109)89-50(23-15-16-30-80)69(110)95-57(37-46-19-11-9-12-20-46)74(115)94-56(36-45(7)8)73(114)93-55(35-44(5)6)71(112)91-52(78(119)120)27-29-62(83)101/h9-14,19-22,42-45,48-60H,15-18,23-41,80-81H2,1-8H3,(H2,82,100)(H2,83,101)(H,87,108)(H,88,102)(H,89,109)(H,90,116)(H,91,112)(H,92,107)(H,93,114)(H,94,115)(H,95,110)(H,96,113)(H,97,117)(H,98,111)(H,103,104)(H,105,106)(H,119,120)(H4,84,85,86)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of pentamer formation of GST-tagged HPV16 major capsid protein L1 assessed as increased L1-m peak formation incubated with compound after ...


ACS Med Chem Lett 6: 381-5 (2015)

More data for this
Ligand-Target Pair
Major capsid protein L1


(Human papillomavirus type 16)
BDBM50089220
PNG
(CHEMBL3577825)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1/C77H134N22O17/c1-43(2)36-56(96-67(106)50-27-20-34-84-50)66(105)87-42-62(101)90-51(28-21-35-85-77(82)83)70(109)92-53(25-15-18-32-79)71(110)99-60(40-49-22-12-11-13-23-49)75(114)98-59(39-46(7)8)74(113)97-58(38-45(5)6)73(112)94-54(29-30-61(81)100)69(108)88-47(9)64(103)86-41-63(102)91-57(37-44(3)4)72(111)93-52(24-14-17-31-78)68(107)89-48(10)65(104)95-55(76(115)116)26-16-19-33-80/h11-13,22-23,43-48,50-60,84H,14-21,24-42,78-80H2,1-10H3,(H2,81,100)(H,86,103)(H,87,105)(H,88,108)(H,89,107)(H,90,101)(H,91,102)(H,92,109)(H,93,111)(H,94,112)(H,95,104)(H,96,106)(H,97,113)(H,98,114)(H,99,110)(H,115,116)(H4,82,83,85)/t47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 48n/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of pentamer formation of GST-tagged HPV16 major capsid protein L1 assessed as increased L1-m peak formation incubated with compound after ...


ACS Med Chem Lett 6: 381-5 (2015)

More data for this
Ligand-Target Pair
Major capsid protein L1


(Human papillomavirus type 16)
BDBM50089219
PNG
(CHEMBL3577826)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1/C79H124N20O21/c1-42(2)33-53(97-76(117)60-25-18-32-99(60)77(118)59(38-47-21-13-10-14-22-47)98-70(111)51(26-28-61(82)100)90-75(116)58(40-65(105)106)96-72(113)54(34-43(3)4)92-66(107)48(81)39-64(103)104)67(108)87-41-63(102)88-49(24-17-31-86-79(84)85)68(109)89-50(23-15-16-30-80)69(110)95-57(37-46-19-11-9-12-20-46)74(115)94-56(36-45(7)8)73(114)93-55(35-44(5)6)71(112)91-52(78(119)120)27-29-62(83)101/h9-14,19-22,42-45,48-60H,15-18,23-41,80-81H2,1-8H3,(H2,82,100)(H2,83,101)(H,87,108)(H,88,102)(H,89,109)(H,90,116)(H,91,112)(H,92,107)(H,93,114)(H,94,115)(H,95,110)(H,96,113)(H,97,117)(H,98,111)(H,103,104)(H,105,106)(H,119,120)(H4,84,85,86)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 600n/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged HPV16 major capsid protein L1 using CY3-labeled compound by FRET assay


ACS Med Chem Lett 6: 381-5 (2015)

More data for this
Ligand-Target Pair