Found 2 hits Enz. Inhib. hit(s) with Target = 'Complement C3' and Ligand = 'BDBM50370744' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Complement C3
(Homo sapiens (Human)) | BDBM50370744
(CHEMBL1791379)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC |wU:83.95,33.40,102.108,14.14,4.4,68.72,100.105,50.64,wD:94.101,42.48,73.84,18.31,8.10,2.2,(3.05,-12.69,;3.02,-11.22,;1.66,-10.5,;.31,-11.26,;1.63,-8.99,;2.96,-8.23,;4.33,-8.94,;4.35,-10.43,;5.68,-8.18,;5.65,-6.69,;4.26,-5.96,;7.05,-8.89,;8.38,-8.12,;8.35,-6.63,;9.75,-8.85,;11.09,-8.08,;12.45,-8.79,;12.47,-10.27,;13.8,-8.02,;13.76,-6.53,;12.39,-5.81,;10.96,-6.45,;9.86,-5.37,;10.65,-4.05,;10.13,-2.64,;11.16,-1.52,;12.7,-1.81,;13.74,-.69,;13.22,-3.2,;12.19,-4.34,;15.17,-8.72,;16.51,-7.97,;16.48,-6.49,;17.88,-8.69,;17.91,-10.18,;16.57,-10.95,;16.6,-12.44,;17.97,-13.16,;15.25,-13.2,;19.21,-7.92,;20.58,-8.63,;20.6,-10.13,;21.93,-7.87,;21.9,-6.38,;20.51,-5.67,;19.16,-6.42,;20.49,-4.18,;23.3,-8.57,;24.65,-7.82,;24.61,-6.34,;26.02,-8.53,;26.04,-10.04,;24.7,-10.8,;23.25,-10.22,;22.19,-11.34,;23.05,-12.62,;22.59,-14.05,;23.66,-15.12,;25.19,-14.8,;25.65,-13.36,;24.58,-12.28,;27.35,-7.76,;28.72,-8.48,;28.74,-9.97,;30.06,-7.7,;31.42,-8.42,;32.75,-7.66,;32.72,-6.17,;34.12,-8.37,;34.14,-9.87,;35.46,-7.61,;36.82,-8.33,;36.85,-9.82,;38.17,-7.55,;38.14,-6.08,;36.76,-5.35,;35.35,-5.98,;34.27,-4.9,;35.03,-3.6,;36.55,-3.82,;39.54,-8.26,;40.89,-7.52,;40.87,-6.03,;42.27,-8.23,;42.29,-9.72,;40.96,-10.48,;40.98,-11.98,;39.63,-12.72,;39.68,-14.26,;38.32,-15.01,;41.06,-14.99,;43.6,-7.44,;44.95,-8.17,;44.99,-9.65,;46.3,-7.4,;46.28,-5.91,;44.89,-5.19,;47.67,-8.1,;49.02,-7.36,;48.98,-5.88,;50.41,-8.08,;51.71,-7.3,;50.44,-9.57,;51.8,-10.28,;49.07,-10.32,;9.79,-10.34,;8.44,-11.09,;11.16,-11.06,;.27,-8.28,;.24,-6.79,;-1.07,-9.05,;-2.43,-8.32,)| Show InChI InChI=1S/C71H103N21O18S2/c1-9-35(5)58(70(109)110-8)92-67(106)52(31-112)90-69(108)57(33(2)3)91-65(104)48(23-39-27-79-44-17-16-34(4)21-42(39)44)86-61(100)46(18-19-53(72)94)85-64(103)50(25-55(96)97)88-63(102)47(22-38-26-78-43-14-11-10-13-41(38)43)83-54(95)29-80-59(98)36(6)82-62(101)49(24-40-28-76-32-81-40)87-60(99)45(15-12-20-77-71(74)75)84-66(105)51(30-111)89-68(107)56(73)37(7)93/h10-11,13-14,16-17,21,26-28,32-33,35-37,45-52,56-58,78-79,93,111-112H,9,12,15,18-20,22-25,29-31,73H2,1-8H3,(H2,72,94)(H,76,81)(H,80,98)(H,82,101)(H,83,95)(H,84,105)(H,85,103)(H,86,100)(H,87,99)(H,88,102)(H,89,107)(H,90,108)(H,91,104)(H,92,106)(H,96,97)(H4,74,75,77)/t35-,36-,37+,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of complement C3 |
J Med Chem 49: 4616-22 (2006)
Article DOI: 10.1021/jm0603419
BindingDB Entry DOI: 10.7270/Q2WQ04MN |
More data for this
Ligand-Target Pair | |
Complement C3
(Homo sapiens (Human)) | BDBM50370744
(CHEMBL1791379)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC |wU:83.95,33.40,102.108,14.14,4.4,68.72,100.105,50.64,wD:94.101,42.48,73.84,18.31,8.10,2.2,(3.05,-12.69,;3.02,-11.22,;1.66,-10.5,;.31,-11.26,;1.63,-8.99,;2.96,-8.23,;4.33,-8.94,;4.35,-10.43,;5.68,-8.18,;5.65,-6.69,;4.26,-5.96,;7.05,-8.89,;8.38,-8.12,;8.35,-6.63,;9.75,-8.85,;11.09,-8.08,;12.45,-8.79,;12.47,-10.27,;13.8,-8.02,;13.76,-6.53,;12.39,-5.81,;10.96,-6.45,;9.86,-5.37,;10.65,-4.05,;10.13,-2.64,;11.16,-1.52,;12.7,-1.81,;13.74,-.69,;13.22,-3.2,;12.19,-4.34,;15.17,-8.72,;16.51,-7.97,;16.48,-6.49,;17.88,-8.69,;17.91,-10.18,;16.57,-10.95,;16.6,-12.44,;17.97,-13.16,;15.25,-13.2,;19.21,-7.92,;20.58,-8.63,;20.6,-10.13,;21.93,-7.87,;21.9,-6.38,;20.51,-5.67,;19.16,-6.42,;20.49,-4.18,;23.3,-8.57,;24.65,-7.82,;24.61,-6.34,;26.02,-8.53,;26.04,-10.04,;24.7,-10.8,;23.25,-10.22,;22.19,-11.34,;23.05,-12.62,;22.59,-14.05,;23.66,-15.12,;25.19,-14.8,;25.65,-13.36,;24.58,-12.28,;27.35,-7.76,;28.72,-8.48,;28.74,-9.97,;30.06,-7.7,;31.42,-8.42,;32.75,-7.66,;32.72,-6.17,;34.12,-8.37,;34.14,-9.87,;35.46,-7.61,;36.82,-8.33,;36.85,-9.82,;38.17,-7.55,;38.14,-6.08,;36.76,-5.35,;35.35,-5.98,;34.27,-4.9,;35.03,-3.6,;36.55,-3.82,;39.54,-8.26,;40.89,-7.52,;40.87,-6.03,;42.27,-8.23,;42.29,-9.72,;40.96,-10.48,;40.98,-11.98,;39.63,-12.72,;39.68,-14.26,;38.32,-15.01,;41.06,-14.99,;43.6,-7.44,;44.95,-8.17,;44.99,-9.65,;46.3,-7.4,;46.28,-5.91,;44.89,-5.19,;47.67,-8.1,;49.02,-7.36,;48.98,-5.88,;50.41,-8.08,;51.71,-7.3,;50.44,-9.57,;51.8,-10.28,;49.07,-10.32,;9.79,-10.34,;8.44,-11.09,;11.16,-11.06,;.27,-8.28,;.24,-6.79,;-1.07,-9.05,;-2.43,-8.32,)| Show InChI InChI=1S/C71H103N21O18S2/c1-9-35(5)58(70(109)110-8)92-67(106)52(31-112)90-69(108)57(33(2)3)91-65(104)48(23-39-27-79-44-17-16-34(4)21-42(39)44)86-61(100)46(18-19-53(72)94)85-64(103)50(25-55(96)97)88-63(102)47(22-38-26-78-43-14-11-10-13-41(38)43)83-54(95)29-80-59(98)36(6)82-62(101)49(24-40-28-76-32-81-40)87-60(99)45(15-12-20-77-71(74)75)84-66(105)51(30-111)89-68(107)56(73)37(7)93/h10-11,13-14,16-17,21,26-28,32-33,35-37,45-52,56-58,78-79,93,111-112H,9,12,15,18-20,22-25,29-31,73H2,1-8H3,(H2,72,94)(H,76,81)(H,80,98)(H,82,101)(H,83,95)(H,84,105)(H,85,103)(H,86,100)(H,87,99)(H,88,102)(H,89,107)(H,90,108)(H,91,104)(H,92,106)(H,96,97)(H4,74,75,77)/t35-,36-,37+,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Binding affinity to complement C3 |
J Med Chem 49: 4616-22 (2006)
Article DOI: 10.1021/jm0603419
BindingDB Entry DOI: 10.7270/Q2WQ04MN |
More data for this
Ligand-Target Pair | |
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