Reaction Details Report a problem with these data
Target
Actin, cytoplasmic 1
Ligand
BDBM50175056
Substrate
n/a
Meas. Tech.
ChEMBL_326929 (CHEMBL854322)
IC50
500±n/a nM
Citation
 Perlman, ZE; Bock, JE; Peterson, JR; Lokey, RS Geometric diversity through permutation of backbone configuration in cyclic peptide libraries. Bioorg Med Chem Lett 15:5329-34 (2005) [PubMed]  Article 
Target
Name:
Actin, cytoplasmic 1
Synonyms:
ACTB_XENLA | actb | beta-actin
Type:
PROTEIN
Mol. Mass.:
41758.76
Organism:
Xenopus laevis
Description:
ChEMBL_326929
Residue:
375
Sequence:
MEDDIAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYVGDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMDSGDGVTHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELPDGQVITIGNERFRCPEALFQPSFLGMESCGIHETTYNSIMKCDVDIRKDLYANTVLSGGTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDESGPSIVHRKCF
  
Inhibitor
Name:
BDBM50175056
Synonyms:
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
Type:
Small organic molecule
Emp. Form.:
C98H132N28O16
Mol. Mass.:
1958.2747
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,)|
Structure:
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