BDBM50175056 3-[(3S,6R,9R,15R,18S,21R,24R,30S,33R,36R,42R,45S,48R,51R)-18,45-bis(4-aminobutyl)-48-(2-carbamoylethyl)-3,30-bis({3-[(diaminomethylidene)amino]propyl})-6,15,33,42-tetrakis(1H-indol-2-ylmethyl)-2,5,8,14,17,20,23,29,32,35,41,44,47,50-tetradecaoxo-1,4,7,13,16,19,22,28,31,34,40,43,46,49-tetradecaazapentacyclo[49.3.0.0^{9,13}.0^{24,28}.0^{36,40}]tetrapentacontan-21-yl]propanamide::CHEMBL219755

SMILES: NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O

InChI Key: InChIKey=CZDSIXCHSGROMW-WFEOIHIASA-N

Data: 1 IC50

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 1 hit for monomerid = 50175056   

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
Actin, cytoplasmic 1 (Xenopus laevis)	BDBM50175056 (3-[(3S,6R,9R,15R,18S,21R,24R,30S,33R,36R,42R,45S,4...) Show SMILES NCCCC[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2cc3ccccc3[nH]2)NC1=O |wU:121.134,71.77,80.86,50.57,9.9,5.4,wD:89.99,57.61,18.22,36.37,25.26,96.103,107.114,128.138,(26.05,-11.46,;24.72,-10.69,;23.38,-11.46,;22.05,-10.69,;22.05,-9.15,;20.72,-8.38,;20.72,-6.84,;19.38,-6.07,;18.05,-6.84,;19.38,-4.53,;20.71,-5.3,;22.04,-4.52,;23.38,-5.29,;24.71,-4.51,;23.38,-6.83,;20.72,-3.76,;20.72,-2.22,;22.05,-1.45,;19.42,-1.51,;19.17,.01,;17.65,.24,;16.96,-1.14,;18.05,-2.22,;16.72,-1.45,;15.94,-.12,;15.38,-2.22,;15.16,-3.44,;14.22,-4.08,;14.17,-5.42,;12.82,-5.94,;11.7,-5.09,;11.65,-3.73,;10.9,-6.06,;14.05,-1.45,;12.71,-2.22,;12.71,-3.76,;11.38,-1.45,;11.38,.09,;12.71,.86,;12.87,2.4,;14.38,2.72,;15.14,4.04,;16.67,4.05,;17.45,2.71,;16.68,1.38,;15.14,1.39,;14.51,.46,;10.05,-2.22,;8.71,-1.45,;8.71,.09,;7.38,-2.22,;7.38,-3.76,;6.17,-4.09,;5.47,-3.04,;6.04,-1.45,;4.71,-2.22,;4.71,-3.76,;3.38,-1.45,;3.38,.09,;4.71,.86,;4.87,2.39,;6.37,2.71,;7.14,4.04,;8.68,4.04,;9.46,2.7,;8.68,1.36,;7.14,1.37,;6.11,.23,;2.05,-2.22,;.71,-1.45,;.71,.09,;-.62,-2.22,;-1.96,-1.45,;-3.29,-2.22,;-4.62,-1.45,;-5.96,-2.22,;-7.29,-1.45,;-.62,-3.76,;.71,-4.53,;2.05,-3.76,;.71,-6.07,;-.63,-5.3,;-1.97,-6.06,;-3.3,-5.29,;-4.63,-6.06,;-3.29,-3.75,;-.62,-6.84,;-.62,-8.38,;-1.96,-9.15,;.69,-9.11,;.96,-10.35,;2.11,-10.83,;2.72,-9.93,;2.04,-8.38,;3.38,-9.15,;3.38,-10.69,;4.71,-8.38,;4.71,-6.84,;5.77,-6.65,;6.06,-5.24,;7.4,-4.95,;8.27,-5.69,;8.26,-7.23,;9.36,-4.59,;6.05,-9.15,;7.38,-8.38,;7.38,-6.84,;8.71,-9.15,;8.71,-10.69,;7.38,-11.46,;7.22,-13.01,;5.72,-13.33,;4.95,-14.65,;3.42,-14.66,;2.65,-13.32,;3.42,-11.99,;4.95,-11.99,;5.98,-10.85,;10.05,-8.38,;11.38,-9.15,;11.38,-10.69,;12.71,-8.38,;12.92,-6.99,;14.26,-6.59,;14.66,-7.65,;14.05,-9.15,;15.38,-8.38,;15.38,-6.84,;16.72,-9.15,;16.72,-10.69,;15.38,-11.46,;15.22,-13.01,;13.72,-13.33,;12.96,-14.65,;11.42,-14.66,;10.65,-13.33,;11.42,-12,;12.95,-11.99,;13.98,-10.85,;18.05,-8.38,;19.38,-9.15,;19.38,-10.69,)| Show InChI InChI=1S/C98H132N28O16/c99-39-11-9-27-67-83(129)121-75(53-61-49-57-21-3-7-25-65(57)111-61)95(141)125-45-17-33-79(125)91(137)119-73(51-59-47-55-19-1-5-23-63(55)109-59)87(133)117-71(29-13-41-107-97(103)104)93(139)123-43-15-31-77(123)89(135)115-69(35-37-81(101)127)85(131)114-68(28-10-12-40-100)84(130)122-76(54-62-50-58-22-4-8-26-66(58)112-62)96(142)126-46-18-34-80(126)92(138)120-74(52-60-48-56-20-2-6-24-64(56)110-60)88(134)118-72(30-14-42-108-98(105)106)94(140)124-44-16-32-78(124)90(136)116-70(86(132)113-67)36-38-82(102)128/h1-8,19-26,47-50,67-80,109-112H,9-18,27-46,51-54,99-100H2,(H2,101,127)(H2,102,128)(H,113,132)(H,114,131)(H,115,135)(H,116,136)(H,117,133)(H,118,134)(H,119,137)(H,120,138)(H,121,129)(H,122,130)(H4,103,104,107)(H4,105,106,108)/t67-,68-,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Inhibitory activity against actin assembly in xenopus by polymerisation assay				Bioorg Med Chem Lett 15: 5329-34 (2005) Article DOI: 10.1016/j.bmcl.2005.07.089 BindingDB Entry DOI: 10.7270/Q2Q81CMW
					More data for this Ligand-Target Pair