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Compile Data Set for Download or QSAR

Found 290 hits with Last Name = 'dussauge' and Initial = 's'   
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
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542741
PNG
(CHEMBL4647950)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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n/an/a<0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542740
PNG
(CHEMBL4646398)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)CN1CCc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H30N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-7,10-13,16,24-25,31H,8-9,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542740
PNG
(CHEMBL4646398)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)CN1CCc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H30N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-7,10-13,16,24-25,31H,8-9,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542733
PNG
(CHEMBL4646141)
Show SMILES COc1cccc(C(O)=O)c1OCCc1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(C)C |r|
Show InChI InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542723
PNG
(CHEMBL4643449)
Show SMILES CC(C)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)20-9-17(14-30-24-6-4-3-5-19(24)13-26(28)29)10-21(11-20)18-7-8-25-22(12-18)23(27)15-31-25/h3-12,16,23H,13-15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542724
PNG
(CHEMBL4636415)
Show SMILES CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542730
PNG
(CHEMBL4647909)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OCC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H29NO5/c1-28(2)16-34-27-20(15-33-24-6-4-3-5-18(24)14-26(30)31)11-19(13-22(27)28)17-7-8-25-21(12-17)23(29)9-10-32-25/h3-8,11-13,23H,9-10,14-16,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542725
PNG
(CHEMBL4637683)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO5/c1-26(2,30)20-10-16(14-31-23-6-4-3-5-18(23)13-25(28)29)9-19(11-20)17-7-8-24-21(12-17)22(27)15-32-24/h3-12,22,30H,13-15,27H2,1-2H3,(H,28,29)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM608937
PNG
(1-(6-{(4M)-4-(5-Chloro-6- methyl-1H-indazol-4-yl)-...)
Show SMILES COCCn1cc2cc(ccc2n1)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(9.82,-.8,;9.42,-2.28,;7.94,-2.68,;6.85,-1.59,;5.36,-1.99,;4.21,-.96,;2.88,-1.73,;1.42,-1.26,;.27,-2.29,;.59,-3.79,;2.06,-4.27,;3.2,-3.24,;4.73,-3.4,;-1.19,-1.81,;-1.67,-.35,;-3.21,-.35,;-3.98,.99,;-5.47,1.39,;-5.07,2.87,;-3.58,2.48,;-6.55,3.27,;-6.16,4.76,;-4.67,4.36,;-7.25,5.85,;-6.85,7.34,;-8.73,5.45,;-9.82,6.54,;-3.68,-1.81,;-5.15,-2.29,;-2.44,-2.72,;-2.44,-4.26,;-3.77,-5.03,;-5.11,-4.26,;-3.77,-6.57,;-5.11,-7.34,;-2.44,-7.34,;-1.1,-6.57,;.36,-7.04,;1.27,-5.8,;.36,-4.55,;-1.1,-5.03,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1S/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171332
PNG
(US9085555, 762)
Show SMILES NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1S/C21H19BrN6O3/c22-17-6-3-7-18(25-17)26-19(29)16-9-11-8-15(11)28(16)21(31)24-13-10-27(20(23)30)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,23,30)(H,24,31)(H,25,26,29)/t11-,15-,16+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Complement factor D [24-253]


(Homo sapiens (Human))		BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 6n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...

Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542730
PNG
(CHEMBL4647909)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OCC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H29NO5/c1-28(2)16-34-27-20(15-33-24-6-4-3-5-18(24)14-26(30)31)11-19(13-22(27)28)17-7-8-25-21(12-17)23(29)9-10-32-25/h3-8,11-13,23H,9-10,14-16,29H2,1-2H3,(H,30,31)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542725
PNG
(CHEMBL4637683)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO5/c1-26(2,30)20-10-16(14-31-23-6-4-3-5-18(23)13-25(28)29)9-19(11-20)17-7-8-24-21(12-17)22(27)15-32-24/h3-12,22,30H,13-15,27H2,1-2H3,(H,28,29)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542735
PNG
(CHEMBL4635286)
Show SMILES CC(C)c1cc(CCN2CCc3cccc(C(O)=O)c23)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C28H30N2O3/c1-17(2)21-12-18(8-10-30-11-9-19-4-3-5-23(27(19)30)28(31)32)13-22(14-21)20-6-7-26-24(15-20)25(29)16-33-26/h3-7,12-15,17,25H,8-11,16,29H2,1-2H3,(H,31,32)/t25-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524338
PNG
(CHEMBL4468000)
Show SMILES NCc1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1
Show InChI InChI=1S/C22H21NO3/c23-14-16-5-3-8-18(11-16)19-9-4-6-17(12-19)15-26-21-10-2-1-7-20(21)13-22(24)25/h1-12H,13-15,23H2,(H,24,25)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human complement FD by TR-FRET assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50609524
PNG
(CHEMBL5281254)
Show SMILES COCCn1ncc2cc(ccc12)-c1nn(C2CC3(C2)CN(C3)C(=O)C=C)c(C)c1-c1c(Cl)c(C)cc2[nH]ncc12 |(6.51,-8.61,;5.19,-9.32,;3.92,-8.53,;2.6,-9.24,;1.33,-8.44,;-.1,-9.02,;-1.09,-7.85,;-.28,-6.54,;-.71,-5.06,;.35,-3.95,;1.85,-4.31,;2.28,-5.79,;1.22,-6.91,;.03,-2.44,;1.07,-1.29,;.29,.05,;.92,1.46,;2.28,2.07,;1.62,3.49,;.22,2.79,;3.03,4.13,;2.4,5.53,;.99,4.9,;2.94,6.97,;4.17,7.17,;1.97,8.17,;2.4,9.32,;-1.21,-.28,;-2.14,.54,;-1.35,-1.8,;-2.7,-2.58,;-2.7,-4.12,;-1.62,-4.74,;-4.03,-4.89,;-4.03,-6.12,;-5.37,-4.12,;-5.37,-2.58,;-6.51,-1.54,;-5.88,-.13,;-4.35,-.29,;-4.03,-1.8,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542733
PNG
(CHEMBL4646141)
Show SMILES COc1cccc(C(O)=O)c1OCCc1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(C)C |r|
Show InChI InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542726
PNG
(CHEMBL4642766)
Show SMILES CC(C)(C(N)=O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H28N2O5/c1-27(2,26(29)32)20-10-16(14-33-23-6-4-3-5-18(23)13-25(30)31)9-19(11-20)17-7-8-24-21(12-17)22(28)15-34-24/h3-12,22H,13-15,28H2,1-2H3,(H2,29,32)(H,30,31)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50609523
PNG
(CHEMBL5271997)
Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2nn(CCN3CCOCC3)cc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-1.82,5.46,;-1.41,4.3,;-2.27,3.04,;-1.37,1.81,;.09,2.31,;.06,3.85,;1.29,4.77,;2.79,4.65,;2.9,6.21,;1.34,6.28,;4.43,6.08,;4.56,7.61,;3.03,7.74,;5.73,8.61,;6.89,8.19,;5.46,10.12,;6.4,10.92,;-1.83,.34,;-3.29,-.12,;-3.64,-1.62,;-2.51,-2.66,;-2.53,-4.2,;-1.07,-4.7,;-.61,-6.17,;.89,-6.51,;1.35,-7.98,;2.85,-8.32,;3.31,-9.79,;2.26,-10.92,;.76,-10.58,;.3,-9.11,;-.15,-3.47,;-1.04,-2.21,;-.69,-.71,;-3.81,3.01,;-4.56,1.67,;-3.93,.61,;-6.1,1.65,;-6.7,.57,;-6.89,2.97,;-6.14,4.31,;-6.64,5.77,;-5.41,6.69,;-4.15,5.81,;-4.6,4.34,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171239
PNG
(US9085555, 669)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)c2F)c2ccccc12 |r|
Show InChI InChI=1S/C22H19BrFN5O3/c23-13-5-3-6-14(19(13)24)26-22(32)17-9-11-8-16(11)29(17)18(30)10-28-15-7-2-1-4-12(15)20(27-28)21(25)31/h1-7,11,16-17H,8-10H2,(H2,25,31)(H,26,32)/t11-,16-,17+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542738
PNG
(CHEMBL4637027)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@H](O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substra...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of complement factor D in human whole blood assessed as decrease in zymosan-induced AP activation mediated soluble MAC complex formation p...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Complement factor D


(Homo sapiens (Human))		BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542726
PNG
(CHEMBL4642766)
Show SMILES CC(C)(C(N)=O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H28N2O5/c1-27(2,26(29)32)20-10-16(14-33-23-6-4-3-5-18(23)13-25(30)31)9-19(11-20)17-7-8-24-21(12-17)22(28)15-34-24/h3-12,22H,13-15,28H2,1-2H3,(H2,29,32)(H,30,31)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50238248
PNG
(CHEMBL4094108)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H19F4N5O4/c24-19-13(5-3-7-18(19)36-23(25,26)27)29-20(33)17-9-11-8-16(11)32(17)22(35)30-14-10-31(21(28)34)15-6-2-1-4-12(14)15/h1-7,10-11,16-17H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,16-,17+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50238246
PNG
(CHEMBL4098439)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(n1)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C22H19F3N6O3/c23-22(24,25)17-6-3-7-18(28-17)29-19(32)16-9-11-8-15(11)31(16)21(34)27-13-10-30(20(26)33)14-5-2-1-4-12(13)14/h1-7,10-11,15-16H,8-9H2,(H2,26,33)(H,27,34)(H,28,29,32)/t11-,15-,16+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by subst...

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50238247
PNG
(CHEMBL4081888)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(C)=O)c2ccccc12 |r|
Show InChI InChI=1S/C22H20BrN5O3/c1-12(29)21-14-5-2-3-6-15(14)27(26-21)11-20(30)28-16-9-13(16)10-17(28)22(31)25-19-8-4-7-18(23)24-19/h2-8,13,16-17H,9-11H2,1H3,(H,24,25,31)/t13-,16-,17+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand

J Med Chem 60: 5717-5735 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00425
BindingDB Entry DOI: 10.7270/Q2TB195V
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542737
PNG
(CHEMBL4645908)
Show SMILES CC(C)c1cc(CCOc2c(Cl)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H26ClNO4/c1-15(2)18-10-16(8-9-31-25-20(26(29)30)4-3-5-22(25)27)11-19(12-18)17-6-7-24-21(13-17)23(28)14-32-24/h3-7,10-13,15,23H,8-9,14,28H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542728
PNG
(CHEMBL4635912)
Show SMILES CC1(C)COc2c1cc(cc2COc1ccccc1CC(O)=O)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H27NO5/c1-27(2)15-33-26-19(13-31-23-6-4-3-5-17(23)12-25(29)30)9-18(11-21(26)27)16-7-8-24-20(10-16)22(28)14-32-24/h3-11,22H,12-15,28H2,1-2H3,(H,29,30)/t22-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human urokinase using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542741
PNG
(CHEMBL4647950)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)C(O)Cn1ccc2cccc(C(O)=O)c12 |r|
Show InChI InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM50542736
PNG
(CHEMBL4633967)
Show SMILES CC(C)c1cc(CCOc2c(C)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C27H29NO4/c1-16(2)20-11-18(9-10-31-26-17(3)5-4-6-22(26)27(29)30)12-21(13-20)19-7-8-25-23(14-19)24(28)15-32-25/h4-8,11-14,16,24H,9-10,15,28H2,1-3H3,(H,29,30)/t24-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 m...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
Complement factor D [24-253]


(Homo sapiens (Human))		BDBM171272
PNG
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)
Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r|
Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1
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n/an/a 17n/an/an/an/a7.525



Novartis Pharma AG



Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room...

Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542732
PNG
(CHEMBL4647925)
Show SMILES CC(C)c1cc(CCOc2ccccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H27NO4/c1-16(2)19-11-17(9-10-30-24-6-4-3-5-21(24)26(28)29)12-20(13-19)18-7-8-25-22(14-18)23(27)15-31-25/h3-8,11-14,16,23H,9-10,15,27H2,1-2H3,(H,28,29)/t23-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human uPA using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM608886
PNG
(1-{6-[(4M)-4-(5-Chloro-6- methyl-1H-indazol-4-yl)-...)
Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccccc1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.38,-2.83,;-.92,-2.36,;.33,-3.26,;1.57,-2.36,;1.1,-.89,;-.44,-.89,;-1.21,.44,;-2.7,.84,;-2.3,2.33,;-.81,1.93,;-3.79,2.73,;-3.39,4.22,;-1.9,3.82,;-4.48,5.3,;-5.97,4.91,;-4.08,6.79,;-5.17,7.88,;3.04,-2.83,;3.36,-4.34,;4.82,-4.81,;5.97,-3.78,;5.65,-2.28,;4.18,-1.8,;.33,-4.8,;-1.01,-5.57,;-2.34,-4.8,;-1.01,-7.11,;-2.34,-7.88,;.33,-7.88,;1.66,-7.11,;3.13,-7.59,;4.03,-6.34,;3.13,-5.09,;1.66,-5.57,)|
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM608850
PNG
(US11702409, Example 12a | US11702409, Example 12b)
Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2[nH]ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(-2.64,-2.29,;-1.17,-1.81,;.07,-2.72,;1.32,-1.81,;.84,-.35,;-.7,-.35,;-1.47,.99,;-2.95,1.39,;-2.56,2.87,;-1.07,2.48,;-4.04,3.27,;-3.65,4.76,;-2.16,4.36,;-4.73,5.85,;-4.34,7.34,;-6.22,5.45,;-7.31,6.54,;2.78,-2.29,;3.69,-1.04,;5.22,-1.2,;5.85,-2.61,;7.31,-3.08,;7.31,-4.62,;5.85,-5.1,;4.94,-3.85,;3.41,-3.69,;.07,-4.26,;-1.26,-5.03,;-2.59,-4.26,;-1.26,-6.57,;-2.59,-7.34,;.07,-7.34,;1.41,-6.57,;2.87,-7.04,;3.78,-5.8,;2.87,-4.55,;1.41,-5.03,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50542731
PNG
(CHEMBL4642845)
Show SMILES CC(C)c1cc(cc(c1)-c1ccc2OC[C@@H](N)c2c1)[C@@H]1CNc2cccc(CC(O)=O)c2O1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-15(2)18-8-19(16-6-7-24-21(11-16)22(28)14-32-24)10-20(9-18)25-13-29-23-5-3-4-17(12-26(30)31)27(23)33-25/h3-11,15,22,25,29H,12-14,28H2,1-2H3,(H,30,31)/t22-,25+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human uPA using fluorescent peptide as substrate by florescence assay

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50579985
PNG
(JDQ-443 | JDQ443 | Jdq 443 | Jdq-443 | Nvp-jdq-443...)
Show SMILES Cc1c(c(nn1C1CC2(C1)CN(C2)C(=O)C=C)-c1ccc2n(C)ncc2c1)-c1c(Cl)c(C)cc2[nH]ncc12 |(8.62,-12.01,;10.09,-11.52,;11.34,-12.43,;12.58,-11.52,;12.1,-10.05,;10.56,-10.06,;9.66,-8.81,;9.89,-7.29,;8.37,-7.05,;8.13,-8.58,;8.77,-5.56,;7.27,-5.16,;6.88,-6.65,;6.5,-3.83,;7.27,-2.49,;4.96,-3.83,;4.19,-2.5,;14.04,-11.99,;15.18,-10.95,;16.64,-11.42,;16.97,-12.93,;18.31,-13.69,;19.71,-13.06,;18,-15.2,;16.47,-15.37,;15.84,-13.97,;14.37,-13.49,;11.35,-13.97,;10.02,-14.74,;8.69,-13.97,;10.02,-16.28,;8.69,-17.05,;11.35,-17.05,;12.69,-16.27,;14.15,-16.75,;15.06,-15.5,;14.15,-14.25,;12.69,-14.73,)|
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Complement factor D [24-253]


(Homo sapiens (Human))		BDBM171350
PNG
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)
Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1
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n/an/a 20n/an/an/an/a7.44



Novartis Pharma AG



Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound at various concentrations for 1 h at room temperature in 0.1 M PBS (pH 7.4) ...

Nat Chem Biol 12: 1105-1110 (2016)


Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasma kallikrein


(Homo sapiens (Human))		BDBM50542737
PNG
(CHEMBL4645908)
Show SMILES CC(C)c1cc(CCOc2c(Cl)cccc2C(O)=O)cc(c1)-c1ccc2OC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C26H26ClNO4/c1-15(2)18-10-16(8-9-31-25-20(26(29)30)4-3-5-22(25)27)11-19(12-18)17-6-7-24-21(13-17)23(28)14-32-24/h3-7,10-13,15,23H,8-9,14,28H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of PKL (unknown origin) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured ...

J Med Chem 63: 8088-8113 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00279
BindingDB Entry DOI: 10.7270/Q2KS6W36
More data for this
Ligand-Target Pair
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