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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'la bonte' and Initial = 'lr'   
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
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM202656
PNG
(US10245267, Example 1 | US10709712, Example 1 | US...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(ncn1)N1CCOCC1
Show InChI InChI=1S/C23H21F3N4O2/c1-15-5-6-18(29-22(31)16-3-2-4-17(11-16)23(24,25)26)12-19(15)20-13-21(28-14-27-20)30-7-9-32-10-8-30/h2-6,11-14H,7-10H2,1H3,(H,29,31)
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n/an/a 0.100n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM88120
PNG
(US10245267, Example 1156 | US10709712, Example 115...)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM202686
PNG
(US10245267, Example 31 | US10709712, Example 31 | ...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(nc(NCCO)n1)N1CCOCC1
Show InChI InChI=1S/C25H26F3N5O3/c1-16-5-6-19(30-23(35)17-3-2-4-18(13-17)25(26,27)28)14-20(16)21-15-22(33-8-11-36-12-9-33)32-24(31-21)29-7-10-34/h2-6,13-15,34H,7-12H2,1H3,(H,30,35)(H,29,31,32)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM87998
PNG
(US10245267, Example 1029 | US10709712, Example 103...)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cnc(O[C@H]2CCOC[C@H]2F)c(c1)N1CCOCC1 |r|
Show InChI InChI=1S/C28H28F4N4O4/c1-17-22(13-21(15-33-17)35-26(37)18-3-2-4-20(11-18)28(30,31)32)19-12-24(36-6-9-38-10-7-36)27(34-14-19)40-25-5-8-39-16-23(25)29/h2-4,11-15,23,25H,5-10,16H2,1H3,(H,35,37)/t23-,25+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM84365
PNG
(US10245267, Example 636 | US10709712, Example 636 ...)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
Show InChI InChI=1S/C27H28F3N5O4/c1-17-22(14-20(16-31-17)32-25(36)18-3-2-4-19(13-18)27(28,29)30)23-15-24(35-7-11-38-12-8-35)26(34-33-23)39-21-5-9-37-10-6-21/h2-4,13-16,21H,5-12H2,1H3,(H,32,36)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))		BDBM88120
PNG
(US10245267, Example 1156 | US10709712, Example 115...)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1-c1cc(OCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
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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 full-length BRAF (unknown origin)

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM202784
PNG
(US10245267, Example 131 | US10709712, Example 131 ...)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cnc(OC2CCOCC2)c(c1)N1CCOCC1
Show InChI InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
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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 CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50510891
PNG
(CHEMBL4455996)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc1-c1cc(NCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C25H26F3N5O3/c1-16-2-3-19(31-24(35)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(30-6-9-34)32-23(14-18)33-7-10-36-11-8-33/h2-5,12-15,34H,6-11H2,1H3,(H,30,32)(H,31,35)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM88006
PNG
(US10245267, Example 1041 | US10709712, Example 104...)
Show SMILES Cc1ncc(NC(=O)c2ccnc(c2)C(C)(F)F)cc1-c1cc(NCCO)nc(c1)N1CCOCC1
Show InChI InChI=1S/C25H28F2N6O3/c1-16-20(18-12-22(29-5-8-34)32-23(13-18)33-6-9-36-10-7-33)14-19(15-30-16)31-24(35)17-3-4-28-21(11-17)25(2,26)27/h3-4,11-15,34H,5-10H2,1-2H3,(H,29,32)(H,31,35)
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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 CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50510890
PNG
(CHEMBL4593446)
Show SMILES Cc1ncc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1cnc(O)c(c1)N1CCOCC1
Show InChI InChI=1S/C23H21F3N4O3/c1-14-19(16-10-20(22(32)28-12-16)30-5-7-33-8-6-30)11-18(13-27-14)29-21(31)15-3-2-4-17(9-15)23(24,25)26/h2-4,9-13H,5-8H2,1H3,(H,28,32)(H,29,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM202839
PNG
(US10245267, Example 640 | US10709712, Example 191 ...)
Show SMILES Cc1ccc(NC(=O)c2ccnc(c2)C(C)(C)C#N)cc1-c1cc(N2CCOCC2)c(=O)n(C)n1
Show InChI InChI=1S/C26H28N6O3/c1-17-5-6-19(29-24(33)18-7-8-28-23(13-18)26(2,3)16-27)14-20(17)21-15-22(25(34)31(4)30-21)32-9-11-35-12-10-32/h5-8,13-15H,9-12H2,1-4H3,(H,29,33)
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))		BDBM50510889
PNG
(CHEMBL4475855)
Show SMILES CO[C@H]1COCC[C@@H]1Oc1ncc(cc1N1CCOCC1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)cnc1C |r|
Show InChI InChI=1S/C29H31F3N4O5/c1-18-23(14-22(16-33-18)35-27(37)19-4-3-5-21(12-19)29(30,31)32)20-13-24(36-7-10-39-11-8-36)28(34-15-20)41-25-6-9-40-17-26(25)38-2/h3-5,12-16,25-26H,6-11,17H2,1-2H3,(H,35,37)/t25-,26-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of CRAF Y340E/Y341E mutant (unknown origin) using human MEK1 K97R mutant as substrate pretreated for 30 mins followed by substrate additio...

J Med Chem 63: 2013-2027 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00161
BindingDB Entry DOI: 10.7270/Q20G3PG4
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524347
PNG
(CHEMBL4535197)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cc(Br)cc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C23H22BrNO4/c24-20-9-15(14-29-22-7-2-1-4-18(22)12-23(27)28)8-19(11-20)16-5-3-6-17(10-16)21(25)13-26/h1-11,21,26H,12-14,25H2,(H,27,28)/t21-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50462108
PNG
(CHEMBL4246585)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cc(CO)cc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C24H25NO5/c25-22(14-27)19-6-3-5-18(11-19)21-9-16(13-26)8-17(10-21)15-30-23-7-2-1-4-20(23)12-24(28)29/h1-11,22,26-27H,12-15,25H2,(H,28,29)/t22-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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


(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


(Homo sapiens (Human))		BDBM50524344
PNG
(CHEMBL4584532)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C26H29NO5/c1-26(2,31)22-11-17(16-32-24-9-4-3-6-20(24)14-25(29)30)10-21(13-22)18-7-5-8-19(12-18)23(27)15-28/h3-13,23,28,31H,14-16,27H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524340
PNG
(CHEMBL4483713)
Show SMILES COCc1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C25H27NO5/c1-30-15-17-9-18(16-31-24-8-3-2-5-21(24)13-25(28)29)11-22(10-17)19-6-4-7-20(12-19)23(26)14-27/h2-12,23,27H,13-16,26H2,1H3,(H,28,29)/t23-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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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n/an/a 10n/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))		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 11n/an/an/an/an/an/a



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)
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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n/an/a 11n/an/an/an/an/an/a



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))		BDBM50524346
PNG
(CHEMBL4548070)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/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 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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))		BDBM50524344
PNG
(CHEMBL4584532)
Show SMILES CC(C)(O)c1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C26H29NO5/c1-26(2,31)22-11-17(16-32-24-9-4-3-6-20(24)14-25(29)30)10-21(13-22)18-7-5-8-19(12-18)23(27)15-28/h3-13,23,28,31H,14-16,27H2,1-2H3,(H,29,30)/t23-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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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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
Complement factor D


(Homo sapiens (Human))		BDBM50524339
PNG
(CHEMBL4463116)
Show SMILES CC(C)Nc1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C26H30N2O4/c1-17(2)28-23-11-18(16-32-25-9-4-3-6-21(25)14-26(30)31)10-22(13-23)19-7-5-8-20(12-19)24(27)15-29/h3-13,17,24,28-29H,14-16,27H2,1-2H3,(H,30,31)/t24-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524340
PNG
(CHEMBL4483713)
Show SMILES COCc1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C25H27NO5/c1-30-15-17-9-18(16-31-24-8-3-2-5-21(24)13-25(28)29)11-22(10-17)19-6-4-7-20(12-19)23(26)14-27/h2-12,23,27H,13-16,26H2,1H3,(H,28,29)/t23-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524349
PNG
(CHEMBL4554970)
Show SMILES NCc1cccc(c1)-c1cccc(n1)C(=O)Nc1ccccc1CC(O)=O
Show InChI InChI=1S/C21H19N3O3/c22-13-14-5-3-7-15(11-14)17-9-4-10-19(23-17)21(27)24-18-8-2-1-6-16(18)12-20(25)26/h1-11H,12-13,22H2,(H,24,27)(H,25,26)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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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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
Complement factor D


(Homo sapiens (Human))		BDBM50238245
PNG
(CHEMBL4070311)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(c1F)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H19F4N5O3/c24-19-13(23(25,26)27)5-3-6-14(19)29-20(33)18-9-11-8-17(11)32(18)22(35)30-15-10-31(21(28)34)16-7-2-1-4-12(15)16/h1-7,10-11,17-18H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,17-,18+/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))		BDBM50524342
PNG
(CHEMBL4516604)
Show SMILES C[C@@H](N)c1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C23H23NO3/c1-16(24)18-8-5-10-20(13-18)19-9-4-6-17(12-19)15-27-22-11-3-2-7-21(22)14-23(25)26/h2-13,16H,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524343
PNG
(CHEMBL4546264)
Show SMILES N[C@H](CCO)c1cccc(c1)-c1cccc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C24H25NO4/c25-22(11-12-26)20-9-4-8-19(14-20)18-7-3-5-17(13-18)16-29-23-10-2-1-6-21(23)15-24(27)28/h1-10,13-14,22,26H,11-12,15-16,25H2,(H,27,28)/t22-/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524349
PNG
(CHEMBL4554970)
Show SMILES NCc1cccc(c1)-c1cccc(n1)C(=O)Nc1ccccc1CC(O)=O
Show InChI InChI=1S/C21H19N3O3/c22-13-14-5-3-7-15(11-14)17-9-4-10-19(23-17)21(27)24-18-8-2-1-6-16(18)12-20(25)26/h1-11H,12-13,22H2,(H,24,27)(H,25,26)
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
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 35n/an/an/an/an/an/a



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
Complement factor D


(Homo sapiens (Human))		BDBM50238252
PNG
(CHEMBL4061643)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Br)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C22H20BrN5O3/c23-13-4-3-5-14(10-13)25-20(29)19-9-12-8-18(12)28(19)22(31)26-16-11-27(21(24)30)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,24,30)(H,25,29)(H,26,31)/t12-,18-,19+/m1/s1
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n/an/a 45n/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))		BDBM170763
PNG
(US9085555, 191)
Show SMILES NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc12 |r|
Show InChI InChI=1S/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+/m1/s1
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n/an/a 50n/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		3D
3D Structure (crystal)
Complement factor D


(Homo sapiens (Human))		BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-,19+/m1/s1
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n/an/a 50n/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		3D
3D Structure (crystal)
Complement factor D


(Homo sapiens (Human))		BDBM171323
PNG
(US9085555, 753)
Show SMILES NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1S/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/m1/s1
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n/an/a 66n/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
Complement factor D


(Homo sapiens (Human))		BDBM171323
PNG
(US9085555, 753)
Show SMILES NC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 |r|
Show InChI InChI=1S/C22H20BrN5O3/c23-18-6-3-7-19(25-18)26-22(31)17-9-12-8-16(12)28(17)20(29)11-27-10-14(21(24)30)13-4-1-2-5-15(13)27/h1-7,10,12,16-17H,8-9,11H2,(H2,24,30)(H,25,26,31)/t12-,16-,17+/m1/s1
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n/an/a 66n/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))		BDBM50462108
PNG
(CHEMBL4246585)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cc(CO)cc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C24H25NO5/c25-22(14-27)19-6-3-5-18(11-19)21-9-16(13-26)8-17(10-21)15-30-23-7-2-1-4-20(23)12-24(28)29/h1-11,22,26-27H,12-15,25H2,(H,28,29)/t22-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524339
PNG
(CHEMBL4463116)
Show SMILES CC(C)Nc1cc(COc2ccccc2CC(O)=O)cc(c1)-c1cccc(c1)[C@H](N)CO |r|
Show InChI InChI=1S/C26H30N2O4/c1-17(2)28-23-11-18(16-32-25-9-4-3-6-21(25)14-26(30)31)10-22(13-23)19-7-5-8-20(12-19)24(27)15-29/h3-13,17,24,28-29H,14-16,27H2,1-2H3,(H,30,31)/t24-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50524345
PNG
(CHEMBL4475961)
Show SMILES NCc1cccc(c1)-c1cccc(c1)C(=O)Nc1ccccc1CC(O)=O
Show InChI InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
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n/an/a 120n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-y...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Complement factor D


(Homo sapiens (Human))		BDBM50238250
PNG
(CHEMBL4075355)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H21F2N5O4/c24-21(25)34-14-5-3-4-13(10-14)27-20(31)19-9-12-8-18(12)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-6-15(16)17/h1-7,10-12,18-19,21H,8-9H2,(H2,26,32)(H,27,31)(H,28,33)/t12-,18-,19+/m1/s1
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n/an/a 150n/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))		BDBM50238251
PNG
(CHEMBL4095470)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(Cl)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C22H20ClN5O3/c23-13-4-3-5-14(10-13)25-20(29)19-9-12-8-18(12)28(19)22(31)26-16-11-27(21(24)30)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,24,30)(H,25,29)(H,26,31)/t12-,18-,19+/m1/s1
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n/an/a 150n/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))		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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n/an/a 150n/an/an/an/an/an/a



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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50238245
PNG
(CHEMBL4070311)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(c1F)C(F)(F)F)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H19F4N5O3/c24-19-13(23(25,26)27)5-3-6-14(19)29-20(33)18-9-11-8-17(11)32(18)22(35)30-15-10-31(21(28)34)16-7-2-1-4-12(15)16/h1-7,10-11,17-18H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,17-,18+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate

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))		BDBM50524347
PNG
(CHEMBL4535197)
Show SMILES N[C@H](CO)c1cccc(c1)-c1cc(Br)cc(COc2ccccc2CC(O)=O)c1 |r|
Show InChI InChI=1S/C23H22BrNO4/c24-20-9-15(14-29-22-7-2-1-4-18(22)12-23(27)28)8-19(11-20)16-5-3-6-17(10-16)21(25)13-26/h1-11,21,26H,12-14,25H2,(H,27,28)/t21-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack compl...

J Med Chem 62: 4656-4668 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00271
BindingDB Entry DOI: 10.7270/Q2CC144N
More data for this
Ligand-Target Pair
Complement factor D


(Homo sapiens (Human))		BDBM50238244
PNG
(CHEMBL4065529)
Show SMILES [H][C@]12C[C@@]1([H])N([C@@H](C2)C(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)Nc1cn(C(N)=O)c2ccccc12 |r|
Show InChI InChI=1S/C23H20F3N5O4/c24-23(25,26)35-14-5-3-4-13(10-14)28-20(32)19-9-12-8-18(12)31(19)22(34)29-16-11-30(21(27)33)17-7-2-1-6-15(16)17/h1-7,10-12,18-19H,8-9H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-,19+/m1/s1
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n/an/a 210n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in expressed in Escherichia coli(Rosetta) using...

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)
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