BDBM50388999 CHEMBL2064013

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

InChI Key: InChIKey=SHOXDOORFZYHLU-AFASJTDNSA-N

Data: 1 IC50  1 EC50

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 = 50388999   

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
C3a anaphylatoxin chemotactic receptor (Homo sapiens (Human))	BDBM50388999 (CHEMBL2064013) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:105.121,80.89,61.70,36.43,19.23,4.4,127.132,140.145,wD:91.105,72.78,47.59,27.32,8.15,135.141,(37.4,-43.99,;37.39,-45.53,;38.73,-46.31,;36.05,-46.3,;36.05,-47.84,;34.71,-48.6,;33.38,-47.83,;33.39,-46.29,;32.04,-48.59,;32.04,-50.13,;33.37,-50.91,;33.36,-52.45,;34.69,-53.23,;34.68,-54.77,;33.35,-55.53,;36.02,-55.54,;30.71,-47.82,;29.38,-48.59,;29.37,-50.13,;28.05,-47.81,;28.05,-46.27,;29.38,-45.5,;30.72,-46.28,;29.39,-43.97,;26.7,-48.58,;25.37,-47.8,;25.38,-46.26,;24.04,-48.56,;24.03,-50.11,;25.36,-50.88,;25.36,-52.42,;24.02,-53.19,;26.69,-53.2,;22.71,-47.79,;21.38,-48.56,;21.37,-50.09,;20.04,-47.78,;20.05,-46.25,;21.38,-45.47,;21.39,-43.94,;22.72,-43.17,;22.73,-41.63,;21.4,-40.85,;24.07,-40.86,;18.7,-48.55,;17.37,-47.77,;17.38,-46.23,;16.04,-48.54,;16.03,-50.08,;17.36,-50.85,;18.77,-50.23,;19.8,-51.38,;19.03,-52.71,;19.49,-54.17,;18.46,-55.32,;16.95,-54.99,;16.48,-53.53,;17.52,-52.38,;14.71,-47.76,;13.37,-48.52,;13.36,-50.07,;12.03,-47.75,;12.04,-46.21,;13.38,-45.44,;13.39,-43.9,;14.72,-43.14,;14.73,-41.6,;13.4,-40.82,;16.07,-40.83,;10.7,-48.51,;9.37,-47.74,;9.38,-46.19,;8.03,-48.5,;8.02,-50.04,;9.36,-50.82,;10.69,-50.06,;9.35,-52.36,;6.7,-47.73,;5.36,-48.5,;5.36,-50.03,;4.03,-47.72,;4.04,-46.18,;5.37,-45.41,;5.38,-43.88,;6.72,-43.11,;6.73,-41.57,;5.4,-40.79,;8.06,-40.8,;2.7,-48.49,;1.37,-47.71,;1.37,-46.17,;.03,-48.47,;.02,-50.01,;1.36,-50.79,;2.77,-50.17,;3.79,-51.32,;3.01,-52.65,;3.48,-54.12,;2.45,-55.25,;.94,-54.93,;.47,-53.46,;1.51,-52.33,;-1.3,-47.7,;-2.64,-48.46,;-2.64,-50,;-3.97,-47.69,;-3.96,-46.15,;-2.63,-45.38,;-1.22,-46.01,;-.19,-44.87,;-.96,-43.54,;-.47,-42.07,;-1.5,-40.92,;-3.01,-41.24,;-3.49,-42.7,;-2.46,-43.85,;-5.3,-48.46,;-6.64,-47.69,;-7.96,-48.47,;-6.64,-46.16,;37.38,-48.61,;37.37,-50.15,;38.71,-47.85,;40.04,-48.63,;41.39,-47.86,;41.39,-46.32,;42.72,-48.64,;44.05,-47.87,;44.06,-46.33,;45.4,-45.56,;45.4,-44.03,;46.73,-46.34,;45.38,-48.64,;45.38,-50.18,;46.72,-47.88,;48.05,-48.65,;48.05,-50.2,;49.39,-47.89,;49.39,-46.35,;50.72,-48.66,;52.05,-47.9,;52.06,-46.36,;53.4,-45.6,;53.4,-44.06,;54.74,-43.29,;54.75,-41.75,;53.41,-40.98,;56.09,-40.99,;53.38,-48.68,;54.72,-47.91,;53.38,-50.22,)| Show InChI InChI=1S/C95H143N35O21/c1-47(2)36-66(78(138)116-46-75(134)119-67(37-48(3)4)84(144)117-49(5)77(137)125-65(90(150)151)28-17-35-112-95(106)107)126-80(140)61(25-14-32-109-92(100)101)122-89(149)72(42-74(97)133)130-83(143)64(29-30-76(135)136)124-79(139)60(24-13-31-108-91(98)99)120-86(146)69(39-52-44-114-58-22-11-8-19-55(52)58)127-81(141)62(26-15-33-110-93(102)103)123-88(148)71(41-73(96)132)129-82(142)63(27-16-34-111-94(104)105)121-87(147)70(40-53-45-115-59-23-12-9-20-56(53)59)128-85(145)68(118-50(6)131)38-51-43-113-57-21-10-7-18-54(51)57/h7-12,18-23,43-45,47-49,60-72,113-115H,13-17,24-42,46H2,1-6H3,(H2,96,132)(H2,97,133)(H,116,138)(H,117,144)(H,118,131)(H,119,134)(H,120,146)(H,121,147)(H,122,149)(H,123,148)(H,124,139)(H,125,137)(H,126,140)(H,127,141)(H,128,145)(H,129,142)(H,130,143)(H,135,136)(H,150,151)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t49-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.86	n/a	n/a	n/a	n/a	n/a	n/a
Princeton University Curated by ChEMBL					Assay Description Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat...				J Med Chem 55: 4159-68 (2012) Article DOI: 10.1021/jm201609k BindingDB Entry DOI: 10.7270/Q24F1RS4
					More data for this Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor (Homo sapiens (Human))	BDBM50388999 (CHEMBL2064013) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:105.121,80.89,61.70,36.43,19.23,4.4,127.132,140.145,wD:91.105,72.78,47.59,27.32,8.15,135.141,(37.4,-43.99,;37.39,-45.53,;38.73,-46.31,;36.05,-46.3,;36.05,-47.84,;34.71,-48.6,;33.38,-47.83,;33.39,-46.29,;32.04,-48.59,;32.04,-50.13,;33.37,-50.91,;33.36,-52.45,;34.69,-53.23,;34.68,-54.77,;33.35,-55.53,;36.02,-55.54,;30.71,-47.82,;29.38,-48.59,;29.37,-50.13,;28.05,-47.81,;28.05,-46.27,;29.38,-45.5,;30.72,-46.28,;29.39,-43.97,;26.7,-48.58,;25.37,-47.8,;25.38,-46.26,;24.04,-48.56,;24.03,-50.11,;25.36,-50.88,;25.36,-52.42,;24.02,-53.19,;26.69,-53.2,;22.71,-47.79,;21.38,-48.56,;21.37,-50.09,;20.04,-47.78,;20.05,-46.25,;21.38,-45.47,;21.39,-43.94,;22.72,-43.17,;22.73,-41.63,;21.4,-40.85,;24.07,-40.86,;18.7,-48.55,;17.37,-47.77,;17.38,-46.23,;16.04,-48.54,;16.03,-50.08,;17.36,-50.85,;18.77,-50.23,;19.8,-51.38,;19.03,-52.71,;19.49,-54.17,;18.46,-55.32,;16.95,-54.99,;16.48,-53.53,;17.52,-52.38,;14.71,-47.76,;13.37,-48.52,;13.36,-50.07,;12.03,-47.75,;12.04,-46.21,;13.38,-45.44,;13.39,-43.9,;14.72,-43.14,;14.73,-41.6,;13.4,-40.82,;16.07,-40.83,;10.7,-48.51,;9.37,-47.74,;9.38,-46.19,;8.03,-48.5,;8.02,-50.04,;9.36,-50.82,;10.69,-50.06,;9.35,-52.36,;6.7,-47.73,;5.36,-48.5,;5.36,-50.03,;4.03,-47.72,;4.04,-46.18,;5.37,-45.41,;5.38,-43.88,;6.72,-43.11,;6.73,-41.57,;5.4,-40.79,;8.06,-40.8,;2.7,-48.49,;1.37,-47.71,;1.37,-46.17,;.03,-48.47,;.02,-50.01,;1.36,-50.79,;2.77,-50.17,;3.79,-51.32,;3.01,-52.65,;3.48,-54.12,;2.45,-55.25,;.94,-54.93,;.47,-53.46,;1.51,-52.33,;-1.3,-47.7,;-2.64,-48.46,;-2.64,-50,;-3.97,-47.69,;-3.96,-46.15,;-2.63,-45.38,;-1.22,-46.01,;-.19,-44.87,;-.96,-43.54,;-.47,-42.07,;-1.5,-40.92,;-3.01,-41.24,;-3.49,-42.7,;-2.46,-43.85,;-5.3,-48.46,;-6.64,-47.69,;-7.96,-48.47,;-6.64,-46.16,;37.38,-48.61,;37.37,-50.15,;38.71,-47.85,;40.04,-48.63,;41.39,-47.86,;41.39,-46.32,;42.72,-48.64,;44.05,-47.87,;44.06,-46.33,;45.4,-45.56,;45.4,-44.03,;46.73,-46.34,;45.38,-48.64,;45.38,-50.18,;46.72,-47.88,;48.05,-48.65,;48.05,-50.2,;49.39,-47.89,;49.39,-46.35,;50.72,-48.66,;52.05,-47.9,;52.06,-46.36,;53.4,-45.6,;53.4,-44.06,;54.74,-43.29,;54.75,-41.75,;53.41,-40.98,;56.09,-40.99,;53.38,-48.68,;54.72,-47.91,;53.38,-50.22,)| Show InChI InChI=1S/C95H143N35O21/c1-47(2)36-66(78(138)116-46-75(134)119-67(37-48(3)4)84(144)117-49(5)77(137)125-65(90(150)151)28-17-35-112-95(106)107)126-80(140)61(25-14-32-109-92(100)101)122-89(149)72(42-74(97)133)130-83(143)64(29-30-76(135)136)124-79(139)60(24-13-31-108-91(98)99)120-86(146)69(39-52-44-114-58-22-11-8-19-55(52)58)127-81(141)62(26-15-33-110-93(102)103)123-88(148)71(41-73(96)132)129-82(142)63(27-16-34-111-94(104)105)121-87(147)70(40-53-45-115-59-23-12-9-20-56(53)59)128-85(145)68(118-50(6)131)38-51-43-113-57-21-10-7-18-54(51)57/h7-12,18-23,43-45,47-49,60-72,113-115H,13-17,24-42,46H2,1-6H3,(H2,96,132)(H2,97,133)(H,116,138)(H,117,144)(H,118,131)(H,119,134)(H,120,146)(H,121,147)(H,122,149)(H,123,148)(H,124,139)(H,125,137)(H,126,140)(H,127,141)(H,128,145)(H,129,142)(H,130,143)(H,135,136)(H,150,151)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t49-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	676	n/a	n/a	n/a	n/a
Princeton University Curated by ChEMBL					Assay Description Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay				J Med Chem 55: 4159-68 (2012) Article DOI: 10.1021/jm201609k BindingDB Entry DOI: 10.7270/Q24F1RS4
					More data for this Ligand-Target Pair