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Compile Data Set for Download or QSAR

Found 208 hits Enz. Inhib. hit(s) with Target = 'Complement C1r subcomponent' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50369774
PNG
(SEPIMOSTAT MESYLATE | Sepimostat)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)
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PubMed
6.40E+3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against factor C1r.


J Med Chem 43: 305-41 (2000)

Checked by Author
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108106
PNG
(US8598206, Table 6, 15)
Show SMILES CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C37H55N7O5S/c1-2-6-34(45)44-23-19-28(20-24-44)12-16-33(43-50(48,49)26-30-7-4-3-5-8-30)37(47)42-32(15-11-27-17-21-40-22-18-27)36(46)41-25-29-9-13-31(14-10-29)35(38)39/h3-5,7-10,13-14,27-28,32-33,40,43H,2,6,11-12,15-26H2,1H3,(H3,38,39)(H,41,46)(H,42,47)/t32-,33+/m0/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM47178
PNG
(BDBM108103 | US8598206, Table 6, 12)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1/C33H43N7O4S/c34-31(35)28-10-6-26(7-11-28)22-38-32(41)29(12-8-24-14-18-36-19-15-24)39-33(42)30(13-9-25-16-20-37-21-17-25)40-45(43,44)23-27-4-2-1-3-5-27/h1-7,10-11,16-17,20-21,24,29-30,36,40H,8-9,12-15,18-19,22-23H2,(H3,34,35)(H,38,41)(H,39,42)/t29-,30+/s2
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>2.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108095
PNG
(US8598206, Table 6, 4)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C36H46N6O6S/c37-33(38)29-15-12-27(13-16-29)23-40-34(43)31(17-14-26-18-20-39-21-19-26)41-35(44)32(11-5-8-25-6-2-1-3-7-25)42-49(47,48)24-28-9-4-10-30(22-28)36(45)46/h1-4,6-7,9-10,12-13,15-16,22,26,31-32,39,42H,5,8,11,14,17-21,23-24H2,(H3,37,38)(H,40,43)(H,41,44)(H,45,46)/t31-,32+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108105
PNG
(US8598206, Table 6, 14)
Show SMILES CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108099
PNG
(US8598206, Table 6, 8)
Show SMILES CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O5S/c1-2-33(44)43-22-18-27(19-23-43)11-15-32(42-49(47,48)25-29-6-4-3-5-7-29)36(46)41-31(14-10-26-16-20-39-21-17-26)35(45)40-24-28-8-12-30(13-9-28)34(37)38/h3-9,12-13,26-27,31-32,39,42H,2,10-11,14-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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>3.50E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50425648
PNG
(CHEMBL2315243)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-12-6-32(7-13-34)28-46-42(55)37-26-30-8-14-35(15-9-30)47-39(53)18-20-51-22-24-52(25-23-51)21-19-40(54)48-36-16-10-31(11-17-36)27-38(43(56)49-37)50-59(57,58)29-33-4-2-1-3-5-33/h1-17,37-38,50H,18-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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Article
PubMed
>3.50E+4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human C1r


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108096
PNG
(US8598206, Table 6, 5)
Show SMILES CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C35H51N7O5S/c1-25(43)42-21-17-27(18-22-42)10-14-32(41-48(46,47)24-29-5-3-2-4-6-29)35(45)40-31(13-9-26-15-19-38-20-16-26)34(44)39-23-28-7-11-30(12-8-28)33(36)37/h2-8,11-12,26-27,31-32,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,44)(H,40,45)/t31-,32+/m0/s1
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>4.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108104
PNG
(US8598206, Table 6, 13)
Show SMILES CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H54N8O5S/c1-43(2)36(47)44-22-18-27(19-23-44)11-15-32(42-50(48,49)25-29-6-4-3-5-7-29)35(46)41-31(14-10-26-16-20-39-21-17-26)34(45)40-24-28-8-12-30(13-9-28)33(37)38/h3-9,12-13,26-27,31-32,39,42H,10-11,14-25H2,1-2H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108102
PNG
(US8598206, Table 6, 11)
Show SMILES COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O6S/c1-49-24-33(44)43-21-17-27(18-22-43)10-14-32(42-50(47,48)25-29-5-3-2-4-6-29)36(46)41-31(13-9-26-15-19-39-20-16-26)35(45)40-23-28-7-11-30(12-8-28)34(37)38/h2-8,11-12,26-27,31-32,39,42H,9-10,13-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50425649
PNG
(CHEMBL2315239)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1
Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-12-6-30(7-13-32)24-44-40(53)35-22-28-8-14-33(15-9-28)45-37(51)25-49-18-20-50(21-19-49)26-38(52)46-34-16-10-29(11-17-34)23-36(41(54)47-35)48-57(55,56)27-31-4-2-1-3-5-31/h1-17,35-36,48H,18-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human C1r


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108112
PNG
(US8598206, Table 6, 21)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C33H44N7O5S/c34-31(35)28-10-6-26(7-11-28)22-37-32(41)29(12-8-24-14-18-36-19-15-24)38-33(42)30(13-9-25-16-20-40(43)21-17-25)39-46(44,45)23-27-4-2-1-3-5-27/h1-7,10-11,16-17,20-21,24,29-30,36,39,43H,8-9,12-15,18-19,22-23H2,(H3,34,35)(H,37,41)(H,38,42)/t29-,30+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108098
PNG
(US8598206, Table 6, 7)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(CC2)C(=O)C2CC2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C37H53N7O5S/c38-34(39)30-10-6-28(7-11-30)24-41-35(45)32(14-8-26-16-20-40-21-17-26)42-36(46)33(43-50(48,49)25-29-4-2-1-3-5-29)15-9-27-18-22-44(23-19-27)37(47)31-12-13-31/h1-7,10-11,26-27,31-33,40,43H,8-9,12-25H2,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108097
PNG
(US8598206, Table 6, 6)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C34H51N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,25-26,30-31,37-38,41H,4,7-8,11,14-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108117
PNG
(US8598206, Table 6, 2)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108115
PNG
(US8598206, Table 6, 24)
Show SMILES COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM108101
PNG
(US8598206, Table 6, 10)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C33H49N7O4S/c34-31(35)28-10-6-26(7-11-28)22-38-32(41)29(12-8-24-14-18-36-19-15-24)39-33(42)30(13-9-25-16-20-37-21-17-25)40-45(43,44)23-27-4-2-1-3-5-27/h1-7,10-11,24-25,29-30,36-37,40H,8-9,12-23H2,(H3,34,35)(H,38,41)(H,39,42)/t29-,30+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM47177
PNG
(BDBM108100 | US8598206, Table 6, 9)
Show SMILES CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1
Show InChI InChI=1/C36H53N7O5S/c1-26(44)43-22-18-27(19-23-43)8-5-9-33(42-49(47,48)25-30-6-3-2-4-7-30)36(46)41-32(15-12-28-16-20-39-21-17-28)35(45)40-24-29-10-13-31(14-11-29)34(37)38/h2-4,6-7,10-11,13-14,27-28,32-33,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t32-,33+/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
Inhibition of human C1r was determined by the method described in [0092]-[0098] using native human activated C1r complement component from Calbiochem...


US Patent US8598206 (2013)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063701
PNG
(2-(2-Iodo-phenylamino)-naphtho[2,3-d][1,3]oxazin-4...)
Show SMILES Ic1ccccc1Nc1nc2cc3ccccc3cc2c(=O)o1
Show InChI InChI=1S/C18H11IN2O2/c19-14-7-3-4-8-15(14)20-18-21-16-10-12-6-2-1-5-11(12)9-13(16)17(22)23-18/h1-10H,(H,20,21)
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n/an/a 200n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063726
PNG
(7-Chloro-2-(2,6-dichloro-phenylamino)-benzo[d][1,3...)
Show SMILES Clc1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)oc2=O
Show InChI InChI=1S/C14H7Cl3N2O2/c15-7-4-5-8-11(6-7)18-14(21-13(8)20)19-12-9(16)2-1-3-10(12)17/h1-6H,(H,18,19)
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n/an/a 400n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063745
PNG
(2-(2-Iodo-phenylamino)-7-trifluoromethyl-benzo[d][...)
Show SMILES FC(F)(F)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C15H8F3IN2O2/c16-15(17,18)8-5-6-9-12(7-8)21-14(23-13(9)22)20-11-4-2-1-3-10(11)19/h1-7H,(H,20,21)
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n/an/a 400n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against purified human C1r protease protease


Bioorg Med Chem Lett 9: 815-20 (1999)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063745
PNG
(2-(2-Iodo-phenylamino)-7-trifluoromethyl-benzo[d][...)
Show SMILES FC(F)(F)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C15H8F3IN2O2/c16-15(17,18)8-5-6-9-12(7-8)21-14(23-13(9)22)20-11-4-2-1-3-10(11)19/h1-7H,(H,20,21)
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n/an/a 400n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063722
PNG
(6,7-Dichloro-2-(2-iodo-phenylamino)-benzo[d][1,3]o...)
Show SMILES Clc1cc2nc(Nc3ccccc3I)oc(=O)c2cc1Cl
Show InChI InChI=1S/C14H7Cl2IN2O2/c15-8-5-7-12(6-9(8)16)19-14(21-13(7)20)18-11-4-2-1-3-10(11)17/h1-6H,(H,18,19)
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n/an/a 500n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50289007
PNG
(2-(2-Iodo-phenyl)-naphtho[2,3-d][1,3]oxazin-4-one ...)
Show SMILES Ic1ccccc1-c1nc2cc3ccccc3cc2c(=O)o1
Show InChI InChI=1S/C18H10INO2/c19-15-8-4-3-7-13(15)17-20-16-10-12-6-2-1-5-11(12)9-14(16)18(21)22-17/h1-10H
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C1r serine protease


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50075982
PNG
(4-Methoxy-N-methyl-N-(4-oxo-4H-benzo[d][1,3]oxazin...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C)c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C16H14N2O5S/c1-18(24(20,21)12-9-7-11(22-2)8-10-12)16-17-14-6-4-3-5-13(14)15(19)23-16/h3-10H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of purified human C1r protease.


Bioorg Med Chem Lett 9: 815-20 (1999)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063711
PNG
(7-Chloro-2-(2-iodo-phenylamino)-benzo[d][1,3]oxazi...)
Show SMILES Clc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C14H8ClIN2O2/c15-8-5-6-9-12(7-8)18-14(20-13(9)19)17-11-4-2-1-3-10(11)16/h1-7H,(H,17,18)
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n/an/a 700n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063717
PNG
(7-Chloro-2-(2-chloro-phenylamino)-benzo[d][1,3]oxa...)
Show SMILES Clc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O
Show InChI InChI=1S/C14H8Cl2N2O2/c15-8-5-6-9-12(7-8)18-14(20-13(9)19)17-11-4-2-1-3-10(11)16/h1-7H,(H,17,18)
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n/an/a 800n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063717
PNG
(7-Chloro-2-(2-chloro-phenylamino)-benzo[d][1,3]oxa...)
Show SMILES Clc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O
Show InChI InChI=1S/C14H8Cl2N2O2/c15-8-5-6-9-12(7-8)18-14(20-13(9)19)17-11-4-2-1-3-10(11)16/h1-7H,(H,17,18)
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n/an/a 800n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063721
PNG
(2-(2-Iodo-phenylamino)-7-nitro-benzo[d][1,3]oxazin...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C14H8IN3O4/c15-10-3-1-2-4-11(10)16-14-17-12-7-8(18(20)21)5-6-9(12)13(19)22-14/h1-7H,(H,16,17)
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n/an/a 800n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063723
PNG
(2-(2-Iodo-phenylamino)-7-methyl-benzo[d][1,3]oxazi...)
Show SMILES Cc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C15H11IN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
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n/an/a 800n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063724
PNG
(2-(2,6-Dichloro-phenylamino)-benzo[d][1,3]oxazin-4...)
Show SMILES Clc1cccc(Cl)c1Nc1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8Cl2N2O2/c15-9-5-3-6-10(16)12(9)18-14-17-11-7-2-1-4-8(11)13(19)20-14/h1-7H,(H,17,18)
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063724
PNG
(2-(2,6-Dichloro-phenylamino)-benzo[d][1,3]oxazin-4...)
Show SMILES Clc1cccc(Cl)c1Nc1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8Cl2N2O2/c15-9-5-3-6-10(16)12(9)18-14-17-11-7-2-1-4-8(11)13(19)20-14/h1-7H,(H,17,18)
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063711
PNG
(7-Chloro-2-(2-iodo-phenylamino)-benzo[d][1,3]oxazi...)
Show SMILES Clc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C14H8ClIN2O2/c15-8-5-6-9-12(7-8)18-14(20-13(9)19)17-11-4-2-1-3-10(11)16/h1-7H,(H,17,18)
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063726
PNG
(7-Chloro-2-(2,6-dichloro-phenylamino)-benzo[d][1,3...)
Show SMILES Clc1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)oc2=O
Show InChI InChI=1S/C14H7Cl3N2O2/c15-7-4-5-8-11(6-7)18-14(21-13(8)20)19-12-9(16)2-1-3-10(12)17/h1-6H,(H,18,19)
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063732
PNG
(2-(2-Chloro-phenylamino)-7-methyl-benzo[d][1,3]oxa...)
Show SMILES Cc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O
Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
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n/an/a 900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES NC(N)=Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of C1r serine protease


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063698
PNG
(4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...)
Show SMILES NC(N)=Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N
Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
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n/an/a 1.04E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against C1r serine protease .


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063703
PNG
(2-(2-Iodo-phenyl)-benzo[d][1,3]oxazin-4-one | CHEM...)
Show SMILES Ic1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8INO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
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Article
n/an/a 1.37E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against C1r serine protease .


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063703
PNG
(2-(2-Iodo-phenyl)-benzo[d][1,3]oxazin-4-one | CHEM...)
Show SMILES Ic1ccccc1-c1nc2ccccc2c(=O)o1
Show InChI InChI=1S/C14H8INO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H
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n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against C1r serine protease in assay 1


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063732
PNG
(2-(2-Chloro-phenylamino)-7-methyl-benzo[d][1,3]oxa...)
Show SMILES Cc1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O
Show InChI InChI=1S/C15H11ClN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063704
PNG
(2-[(2-Iodo-phenyl)-methyl-amino]-benzo[d][1,3]oxaz...)
Show SMILES CN(c1nc2ccccc2c(=O)o1)c1ccccc1I
Show InChI InChI=1S/C15H11IN2O2/c1-18(13-9-5-3-7-11(13)16)15-17-12-8-4-2-6-10(12)14(19)20-15/h2-9H,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063720
PNG
(2-(2-Chloro-phenylamino)-7-nitro-benzo[d][1,3]oxaz...)
Show SMILES [O-][N+](=O)c1ccc2c(c1)nc(Nc1ccccc1Cl)oc2=O
Show InChI InChI=1S/C14H8ClN3O4/c15-10-3-1-2-4-11(10)16-14-17-12-7-8(18(20)21)5-6-9(12)13(19)22-14/h1-7H,(H,16,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of 50% of human C1r Serine Protease by initially using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50075992
PNG
(4-Guanidino-N-methyl-N-(4-oxo-4H-benzo[d][1,3]oxaz...)
Show SMILES CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(cc1)N=C(N)N
Show InChI InChI=1S/C16H15N5O4S/c1-21(16-20-13-5-3-2-4-12(13)14(22)25-16)26(23,24)11-8-6-10(7-9-11)19-15(17)18/h2-9H,1H3,(H4,17,18,19)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
In vitro inhibition of purified human C1r protease.


Bioorg Med Chem Lett 9: 815-20 (1999)

More data for this
Ligand-Target Pair
Complement C1r subcomponent


(Homo sapiens (Human))
BDBM50063723
PNG
(2-(2-Iodo-phenylamino)-7-methyl-benzo[d][1,3]oxazi...)
Show SMILES Cc1ccc2c(c1)nc(Nc1ccccc1I)oc2=O
Show InChI InChI=1S/C15H11IN2O2/c1-9-6-7-10-13(8-9)18-15(20-14(10)19)17-12-5-3-2-4-11(12)16/h2-8H,1H3,(H,17,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibition of human C1r serine protease after 60 mins using CbzGly-Arg-S-Bzl as substrate


Citation and Details
More data for this
Ligand-Target Pair
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