BDBM50370745 CHEMBL1791382

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)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

InChI Key: InChIKey=LNBPPCFNDRANJB-OBYVLMSWSA-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 = 50370745   

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))	BDBM50370745 (CHEMBL1791382) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)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,(3.06,-12.72,;3.03,-11.24,;1.67,-10.52,;.32,-11.29,;1.64,-9.02,;2.97,-8.25,;4.34,-8.97,;4.36,-10.46,;5.69,-8.2,;5.66,-6.72,;4.27,-5.99,;7.06,-8.91,;8.39,-8.15,;8.36,-6.66,;9.76,-8.87,;11.1,-8.1,;12.46,-8.82,;12.48,-10.3,;13.81,-8.05,;13.77,-6.56,;12.4,-5.84,;10.97,-6.47,;9.87,-5.4,;10.66,-4.08,;10.14,-2.68,;11.17,-1.55,;12.71,-1.83,;13.75,-.71,;13.23,-3.24,;12.2,-4.36,;15.17,-8.76,;16.51,-7.99,;16.48,-6.52,;17.88,-8.71,;17.91,-10.21,;16.57,-10.97,;16.6,-12.46,;17.97,-13.18,;15.25,-13.23,;19.21,-7.94,;20.58,-8.66,;20.6,-10.15,;21.93,-7.9,;21.89,-6.41,;20.51,-5.69,;19.16,-6.45,;20.49,-4.2,;23.3,-8.6,;24.65,-7.85,;24.61,-6.36,;26.02,-8.56,;26.04,-10.06,;24.7,-10.83,;23.25,-10.25,;22.19,-11.36,;23.05,-12.64,;22.59,-14.07,;23.66,-15.15,;25.19,-14.82,;25.65,-13.38,;24.58,-12.31,;27.35,-7.79,;28.72,-8.5,;28.74,-9.99,;30.05,-7.73,;31.42,-8.45,;32.75,-7.68,;32.72,-6.19,;34.12,-8.4,;34.14,-9.9,;35.46,-7.63,;36.82,-8.35,;36.84,-9.85,;38.17,-7.58,;38.13,-6.1,;36.75,-5.37,;35.34,-6,;34.26,-4.93,;35.02,-3.62,;36.55,-3.85,;39.53,-8.29,;40.88,-7.54,;40.86,-6.05,;42.27,-8.25,;42.29,-9.75,;40.95,-10.51,;40.97,-12,;39.63,-12.75,;39.67,-14.29,;38.31,-15.04,;41.05,-15.01,;43.59,-7.47,;44.94,-8.2,;44.98,-9.68,;46.29,-7.43,;46.27,-5.94,;44.89,-5.22,;47.66,-8.13,;49.01,-7.39,;48.98,-5.91,;50.4,-8.1,;51.71,-7.32,;50.43,-9.6,;51.8,-10.31,;49.06,-10.34,;9.8,-10.36,;8.45,-11.12,;11.17,-11.08,;.28,-8.31,;.25,-6.82,;-1.06,-9.07,;-2.42,-8.35,)| Show InChI InChI=1S/C70H100FN21O18S2/c1-8-33(4)57(69(109)110-7)92-66(106)51(30-112)90-68(108)56(32(2)3)91-64(104)47(21-37-26-79-43-16-15-38(71)22-41(37)43)86-60(100)45(17-18-52(72)94)85-63(103)49(24-54(96)97)88-62(102)46(20-36-25-78-42-13-10-9-12-40(36)42)83-53(95)28-80-58(98)34(5)82-61(101)48(23-39-27-76-31-81-39)87-59(99)44(14-11-19-77-70(74)75)84-65(105)50(29-111)89-67(107)55(73)35(6)93/h9-10,12-13,15-16,22,25-27,31-35,44-51,55-57,78-79,93,111-112H,8,11,14,17-21,23-24,28-30,73H2,1-7H3,(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)/t33-,34-,35+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/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	150	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
Complement C3 (Homo sapiens (Human))	BDBM50370745 (CHEMBL1791382) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)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,(3.06,-12.72,;3.03,-11.24,;1.67,-10.52,;.32,-11.29,;1.64,-9.02,;2.97,-8.25,;4.34,-8.97,;4.36,-10.46,;5.69,-8.2,;5.66,-6.72,;4.27,-5.99,;7.06,-8.91,;8.39,-8.15,;8.36,-6.66,;9.76,-8.87,;11.1,-8.1,;12.46,-8.82,;12.48,-10.3,;13.81,-8.05,;13.77,-6.56,;12.4,-5.84,;10.97,-6.47,;9.87,-5.4,;10.66,-4.08,;10.14,-2.68,;11.17,-1.55,;12.71,-1.83,;13.75,-.71,;13.23,-3.24,;12.2,-4.36,;15.17,-8.76,;16.51,-7.99,;16.48,-6.52,;17.88,-8.71,;17.91,-10.21,;16.57,-10.97,;16.6,-12.46,;17.97,-13.18,;15.25,-13.23,;19.21,-7.94,;20.58,-8.66,;20.6,-10.15,;21.93,-7.9,;21.89,-6.41,;20.51,-5.69,;19.16,-6.45,;20.49,-4.2,;23.3,-8.6,;24.65,-7.85,;24.61,-6.36,;26.02,-8.56,;26.04,-10.06,;24.7,-10.83,;23.25,-10.25,;22.19,-11.36,;23.05,-12.64,;22.59,-14.07,;23.66,-15.15,;25.19,-14.82,;25.65,-13.38,;24.58,-12.31,;27.35,-7.79,;28.72,-8.5,;28.74,-9.99,;30.05,-7.73,;31.42,-8.45,;32.75,-7.68,;32.72,-6.19,;34.12,-8.4,;34.14,-9.9,;35.46,-7.63,;36.82,-8.35,;36.84,-9.85,;38.17,-7.58,;38.13,-6.1,;36.75,-5.37,;35.34,-6,;34.26,-4.93,;35.02,-3.62,;36.55,-3.85,;39.53,-8.29,;40.88,-7.54,;40.86,-6.05,;42.27,-8.25,;42.29,-9.75,;40.95,-10.51,;40.97,-12,;39.63,-12.75,;39.67,-14.29,;38.31,-15.04,;41.05,-15.01,;43.59,-7.47,;44.94,-8.2,;44.98,-9.68,;46.29,-7.43,;46.27,-5.94,;44.89,-5.22,;47.66,-8.13,;49.01,-7.39,;48.98,-5.91,;50.4,-8.1,;51.71,-7.32,;50.43,-9.6,;51.8,-10.31,;49.06,-10.34,;9.8,-10.36,;8.45,-11.12,;11.17,-11.08,;.28,-8.31,;.25,-6.82,;-1.06,-9.07,;-2.42,-8.35,)| Show InChI InChI=1S/C70H100FN21O18S2/c1-8-33(4)57(69(109)110-7)92-66(106)51(30-112)90-68(108)56(32(2)3)91-64(104)47(21-37-26-79-43-16-15-38(71)22-41(37)43)86-60(100)45(17-18-52(72)94)85-63(103)49(24-54(96)97)88-62(102)46(20-36-25-78-42-13-10-9-12-40(36)42)83-53(95)28-80-58(98)34(5)82-61(101)48(23-39-27-76-31-81-39)87-59(99)44(14-11-19-77-70(74)75)84-65(105)50(29-111)89-67(107)55(73)35(6)93/h9-10,12-13,15-16,22,25-27,31-35,44-51,55-57,78-79,93,111-112H,8,11,14,17-21,23-24,28-30,73H2,1-7H3,(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)/t33-,34-,35+,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.74E+3	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