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Compile Data Set for Download or QSAR

Found 1302 hits with Last Name = 'leung' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against ritonavir-resistant strains.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against human cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50036477
PNG
(2,6-Dichloro-3-(2-morpholin-4-yl-ethoxy)-benzoic a...)
Show SMILES COc1cc2c(C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S2(=O)=O)c(c1)C(C)C
Show InChI InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
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0.0130n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Elastase.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease .


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0380n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13 (MMP-13).


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50580084
PNG
(CHEMBL5075174)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50580080
PNG
(CHEMBL5090624)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50580083
PNG
(CHEMBL5094268)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50580082
PNG
(CHEMBL5079215)
Show SMILES CN(C(=O)Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C)c1cc(N)ncn1
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557772
PNG
(CHEMBL4775998)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557773
PNG
(CHEMBL4778772)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(cnn(C)c2=O)c1
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557775
PNG
(CHEMBL4758903)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1ccc2c(cnn(C)c2=O)c1
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<0.0500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50057826
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.57,-5.29,;9.89,-4.53,;9.89,-2.99,;11.24,-2.22,;12.55,-2.99,;13.9,-2.22,;13.9,-.68,;12.58,.09,;11.23,-.68,;8.57,-2.21,;7.23,-2.98,;5.9,-2.21,;5.9,-.67,;7.23,.1,;8.57,-.67,;11.24,-5.3,;11.24,-6.84,;12.72,-4.89,;13.26,-3.44,;14.8,-3.51,;15.22,-5,;13.92,-5.85,;13.86,-7.39,;12.49,-8.1,;15.15,-8.21,;16.52,-7.51,;17.82,-8.32,;17.78,-9.66,;18.86,-11.05,;17.78,-12.17,;18.86,-13.25,;17.85,-10.92,;16.76,-9.44,)|
Show InChI InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.0560n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50580081
PNG
(CHEMBL5094514)
Show SMILES CNc1cc(ncn1)-c1cccnc1Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
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0.0600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557774
PNG
(CHEMBL4776565)
Show SMILES Cc1cc(F)c(cc1-c1ccc2c(cnn(C)c2=O)c1)C(=O)NCCCC(C)(C)C
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0.0600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557770
PNG
(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
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0.0610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096279
PNG
(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
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0.0610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557770
PNG
(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
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0.0610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50096279
PNG
(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
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0.0610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557776
PNG
(CHEMBL4778419)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1cnc2c(cnn(C)c2=O)c1
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0.0620n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50580084
PNG
(CHEMBL5075174)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557770
PNG
(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50580082
PNG
(CHEMBL5079215)
Show SMILES CN(C(=O)Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C)c1cc(N)ncn1
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50580083
PNG
(CHEMBL5094268)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50580081
PNG
(CHEMBL5094514)
Show SMILES CNc1cc(ncn1)-c1cccnc1Nc1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557770
PNG
(CHEMBL4780060)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1Nc1ccc2ncn(C)c(=O)c2c1F
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557772
PNG
(CHEMBL4775998)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557773
PNG
(CHEMBL4778772)
Show SMILES Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(cnn(C)c2=O)c1
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557775
PNG
(CHEMBL4758903)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1ccc2c(cnn(C)c2=O)c1
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<0.0800n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50557771
PNG
(CHEMBL4740241)
Show SMILES CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
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0.0810n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured a...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.0830n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50084664
PNG
(({3-(5-Carbamimidoyl-2-hydroxy-phenoxy)-2,6-difluo...)
Show SMILES CN(CC(O)=O)c1c(F)c(Oc2cccc(c2)C2=NCCN2C)cc(Oc2cc(ccc2O)C(N)=N)c1F |t:18|
Show InChI InChI=1S/C26H25F2N5O5/c1-32-9-8-31-26(32)15-4-3-5-16(10-15)37-19-12-20(23(28)24(22(19)27)33(2)13-21(35)36)38-18-11-14(25(29)30)6-7-17(18)34/h3-7,10-12,34H,8-9,13H2,1-2H3,(H3,29,30)(H,35,36)
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0.100n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557771
PNG
(CHEMBL4740241)
Show SMILES CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
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0.102n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557774
PNG
(CHEMBL4776565)
Show SMILES Cc1cc(F)c(cc1-c1ccc2c(cnn(C)c2=O)c1)C(=O)NCCCC(C)(C)C
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0.120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.134n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against HIV-1 protease .


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096279
PNG
(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
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0.139n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50096279
PNG
(CHEMBL3577124)
Show SMILES CNc1ncc2cc(c(C)nc2n1)-c1cc(NC(=O)NCCC(C)(C)C)c(F)cc1C
Show InChI InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
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0.139n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50163152
PNG
(1-Oxazolo[4,5-b]pyridin-2-yl-octadec-9-yn-1-one | ...)
Show SMILES CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1
Show InChI InChI=1S/C24H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(27)24-26-23-22(28-24)19-17-20-25-23/h17,19-20H,2-8,11-16,18H2,1H3
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0.140n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli


J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50580080
PNG
(CHEMBL5090624)
Show SMILES COc1n[nH]c2ncc(NC(=O)c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc12
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0.165n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02085
BindingDB Entry DOI: 10.7270/Q2GT5S13
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50557776
PNG
(CHEMBL4778419)
Show SMILES Cc1cc(F)c(NC(=O)c2cccc(c2)C(C)(C)C#N)cc1-c1cnc2c(cnn(C)c2=O)c1
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0.190n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 9...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00063
BindingDB Entry DOI: 10.7270/Q2DZ0D0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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0.200n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitor affinity of the compound towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or ...


Bioorg Med Chem Lett 15: 1423-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.085
BindingDB Entry DOI: 10.7270/Q2PK0FNK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50161518
PNG
(1-(oxazolo[4,5-b]pyridin-2-yl)-6-phenylhexan-1-one...)
Show SMILES O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C18H18N2O2/c21-15(18-20-17-16(22-18)12-7-13-19-17)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2
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0.200n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli


J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.220n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2 (MMP-2).


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3 (MMP-3).


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))
BDBM23316
PNG
(7-phenyl-1-{pyrido[2,3-d][1,3]oxazol-2-yl}heptan-1...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C19H20N2O2/c22-16(19-21-18-17(23-19)13-8-14-20-18)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
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0.280n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitor affinity of the compound towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or ...


Bioorg Med Chem Lett 15: 1423-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.085
BindingDB Entry DOI: 10.7270/Q2PK0FNK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM23316
PNG
(7-phenyl-1-{pyrido[2,3-d][1,3]oxazol-2-yl}heptan-1...)
Show SMILES O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1
Show InChI InChI=1S/C19H20N2O2/c22-16(19-21-18-17(23-19)13-8-14-20-18)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
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0.280n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli


J Med Chem 48: 1849-56 (2005)


Article DOI: 10.1021/jm049614v
BindingDB Entry DOI: 10.7270/Q2Q52P54
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Mus musculus (mouse))
BDBM50161528
PNG
(8-Phenyl-1-(5-pyridin-2-yl-[1,3,4]oxadiazol-2-yl)-...)
Show SMILES O=C(CCCCCCCc1ccccc1)c1nnc(o1)-c1ccco1
Show InChI InChI=1S/C20H22N2O3/c23-17(19-21-22-20(25-19)18-14-9-15-24-18)13-8-3-1-2-5-10-16-11-6-4-7-12-16/h4,6-7,9,11-12,14-15H,1-3,5,8,10,13H2
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0.290n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitor affinity of the compound towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or ...


Bioorg Med Chem Lett 15: 1423-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.085
BindingDB Entry DOI: 10.7270/Q2PK0FNK
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037991
PNG
(CHEMBL325166 | NAPSAGATRAN | Ro-46-6240 | {[(S)-3-...)
Show SMILES NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C2CC2)C1
Show InChI InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against Thrombin.


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068972
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27-,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
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