BDBM50370743 CHEMBL1791380

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)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

InChI Key: InChIKey=ONZALKRWJBRGHJ-VJHZTZQRSA-N

Data: 1 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50370743   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Complement C3 (Homo sapiens (Human))	BDBM50370743 (CHEMBL1791380) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)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,(3.06,-12.24,;3.03,-10.77,;1.66,-10.05,;.32,-10.8,;1.62,-8.56,;2.96,-7.8,;4.33,-8.52,;4.36,-10,;5.68,-7.76,;5.65,-6.27,;4.27,-5.56,;7.04,-8.47,;8.38,-7.7,;8.36,-6.23,;9.76,-8.41,;11.1,-7.65,;12.46,-8.35,;12.5,-9.85,;13.81,-7.59,;13.78,-6.12,;12.41,-5.4,;10.98,-6.03,;9.86,-4.97,;8.34,-5.15,;10.67,-3.66,;10.16,-2.25,;11.18,-1.13,;12.72,-1.42,;13.24,-2.81,;12.21,-3.93,;15.18,-8.3,;16.52,-7.54,;16.5,-6.07,;17.89,-8.26,;17.93,-9.74,;16.58,-10.51,;16.61,-11.98,;17.98,-12.7,;15.27,-12.76,;19.23,-7.5,;20.59,-8.22,;20.63,-9.7,;21.94,-7.46,;21.92,-5.98,;20.54,-5.25,;19.18,-6.01,;20.5,-3.78,;23.31,-8.16,;24.66,-7.41,;24.63,-5.93,;26.03,-8.12,;26.06,-9.61,;24.72,-10.37,;23.27,-9.79,;22.2,-10.91,;23.06,-12.19,;22.6,-13.6,;23.67,-14.68,;25.2,-14.35,;25.66,-12.93,;24.59,-11.85,;27.36,-7.35,;28.73,-8.06,;28.75,-9.55,;30.06,-7.3,;31.43,-8.01,;32.77,-7.24,;32.73,-5.77,;34.13,-7.97,;34.17,-9.44,;35.47,-7.2,;36.83,-7.92,;36.85,-9.39,;38.18,-7.14,;38.14,-5.67,;36.77,-4.95,;35.36,-5.58,;34.27,-4.51,;35.03,-3.21,;36.56,-3.43,;39.55,-7.85,;40.9,-7.1,;40.86,-5.63,;42.26,-7.81,;42.3,-9.3,;40.95,-10.07,;40.97,-11.54,;39.62,-12.28,;39.67,-13.82,;38.31,-14.57,;41.05,-14.54,;43.59,-7.04,;44.96,-7.75,;44.99,-9.24,;46.31,-6.99,;46.28,-5.51,;44.9,-4.8,;47.68,-7.69,;49.03,-6.95,;48.99,-5.47,;50.41,-7.66,;51.72,-6.89,;50.45,-9.14,;51.81,-9.86,;49.08,-9.9,;9.78,-9.9,;8.43,-10.67,;11.15,-10.62,;.28,-7.85,;.24,-6.38,;-1.06,-8.6,;-2.43,-7.89,)| Show InChI InChI=1S/C71H103N21O18S2/c1-9-35(4)58(70(109)110-8)91-67(106)51(32-112)89-69(108)57(34(2)3)90-65(104)47(24-39-30-92(7)52-19-13-11-16-42(39)52)85-61(100)45(20-21-53(72)94)84-64(103)49(26-55(96)97)87-63(102)46(23-38-27-78-43-17-12-10-15-41(38)43)82-54(95)29-79-59(98)36(5)81-62(101)48(25-40-28-76-33-80-40)86-60(99)44(18-14-22-77-71(74)75)83-66(105)50(31-111)88-68(107)56(73)37(6)93/h10-13,15-17,19,27-28,30,33-37,44-51,56-58,78,93,111-112H,9,14,18,20-26,29,31-32,73H2,1-8H3,(H2,72,94)(H,76,80)(H,79,98)(H,81,101)(H,82,95)(H,83,105)(H,84,103)(H,85,100)(H,86,99)(H,87,102)(H,88,107)(H,89,108)(H,90,104)(H,91,106)(H,96,97)(H4,74,75,77)/t35-,36-,37+,44-,45-,46-,47-,48-,49-,50-,51-,56-,57-,58-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	205	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))	BDBM50370743 (CHEMBL1791380) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)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,(3.06,-12.24,;3.03,-10.77,;1.66,-10.05,;.32,-10.8,;1.62,-8.56,;2.96,-7.8,;4.33,-8.52,;4.36,-10,;5.68,-7.76,;5.65,-6.27,;4.27,-5.56,;7.04,-8.47,;8.38,-7.7,;8.36,-6.23,;9.76,-8.41,;11.1,-7.65,;12.46,-8.35,;12.5,-9.85,;13.81,-7.59,;13.78,-6.12,;12.41,-5.4,;10.98,-6.03,;9.86,-4.97,;8.34,-5.15,;10.67,-3.66,;10.16,-2.25,;11.18,-1.13,;12.72,-1.42,;13.24,-2.81,;12.21,-3.93,;15.18,-8.3,;16.52,-7.54,;16.5,-6.07,;17.89,-8.26,;17.93,-9.74,;16.58,-10.51,;16.61,-11.98,;17.98,-12.7,;15.27,-12.76,;19.23,-7.5,;20.59,-8.22,;20.63,-9.7,;21.94,-7.46,;21.92,-5.98,;20.54,-5.25,;19.18,-6.01,;20.5,-3.78,;23.31,-8.16,;24.66,-7.41,;24.63,-5.93,;26.03,-8.12,;26.06,-9.61,;24.72,-10.37,;23.27,-9.79,;22.2,-10.91,;23.06,-12.19,;22.6,-13.6,;23.67,-14.68,;25.2,-14.35,;25.66,-12.93,;24.59,-11.85,;27.36,-7.35,;28.73,-8.06,;28.75,-9.55,;30.06,-7.3,;31.43,-8.01,;32.77,-7.24,;32.73,-5.77,;34.13,-7.97,;34.17,-9.44,;35.47,-7.2,;36.83,-7.92,;36.85,-9.39,;38.18,-7.14,;38.14,-5.67,;36.77,-4.95,;35.36,-5.58,;34.27,-4.51,;35.03,-3.21,;36.56,-3.43,;39.55,-7.85,;40.9,-7.1,;40.86,-5.63,;42.26,-7.81,;42.3,-9.3,;40.95,-10.07,;40.97,-11.54,;39.62,-12.28,;39.67,-13.82,;38.31,-14.57,;41.05,-14.54,;43.59,-7.04,;44.96,-7.75,;44.99,-9.24,;46.31,-6.99,;46.28,-5.51,;44.9,-4.8,;47.68,-7.69,;49.03,-6.95,;48.99,-5.47,;50.41,-7.66,;51.72,-6.89,;50.45,-9.14,;51.81,-9.86,;49.08,-9.9,;9.78,-9.9,;8.43,-10.67,;11.15,-10.62,;.28,-7.85,;.24,-6.38,;-1.06,-8.6,;-2.43,-7.89,)| Show InChI InChI=1S/C71H103N21O18S2/c1-9-35(4)58(70(109)110-8)91-67(106)51(32-112)89-69(108)57(34(2)3)90-65(104)47(24-39-30-92(7)52-19-13-11-16-42(39)52)85-61(100)45(20-21-53(72)94)84-64(103)49(26-55(96)97)87-63(102)46(23-38-27-78-43-17-12-10-15-41(38)43)82-54(95)29-79-59(98)36(5)81-62(101)48(25-40-28-76-33-80-40)86-60(99)44(18-14-22-77-71(74)75)83-66(105)50(31-111)88-68(107)56(73)37(6)93/h10-13,15-17,19,27-28,30,33-37,44-51,56-58,78,93,111-112H,9,14,18,20-26,29,31-32,73H2,1-8H3,(H2,72,94)(H,76,80)(H,79,98)(H,81,101)(H,82,95)(H,83,105)(H,84,103)(H,85,100)(H,86,99)(H,87,102)(H,88,107)(H,89,108)(H,90,104)(H,91,106)(H,96,97)(H4,74,75,77)/t35-,36-,37+,44-,45-,46-,47-,48-,49-,50-,51-,56-,57-,58-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	15	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