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Target
Angiotensin-converting enzyme
Ligand
BDBM50586759
Substrate
n/a
Meas. Tech.
ChEMBL_2169739 (CHEMBL5054798)
Kd
380±n/a nM
Citation
 Guo, XM; Yadav, MB; Khan, M; Hao, CW; Lin, CY; Huang, T; Wu, J; Fan, BM; Bian, ZX Bradykinin-Potentiating Peptide-Paclitaxel Conjugate Directed at Ectopically Expressed Angiotensin-Converting Enzyme in Triple-Negative Breast Cancer. J Med Chem 64:17051-17062 (2021) [PubMed]  Article 
Target
Name:
Angiotensin-converting enzyme
Synonyms:
ACE | ACE_HUMAN | Angiotensin converting enzyme (ACE) | Angiotensin-converting enzyme, ACE | Angiotensin-converting enzyme, soluble form | Angiotensin-converting enzyme, somatic isoform | CD_antigen=CD143 | DCP | DCP1 | Dipeptidyl carboxypeptidase I | Kininase II
Type:
Enzyme
Mol. Mass.:
149709.01
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
1306
Sequence:
MGAASGRRGPGLLLPLPLLLLLPPQPALALDPGLQPGNFSADEAGAQLFAQSYNSSAEQVLFQSVAASWAHDTNITAENARRQEEAALLSQEFAEAWGQKAKELYEPIWQNFTDPQLRRIIGAVRTLGSANLPLAKRQQYNALLSNMSRIYSTAKVCLPNKTATCWSLDPDLTNILASSRSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWNATHMFRVAEEFFTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLQAGSSRPWQEVLKDMVGLDALDAQPLLKYFQPVTQWLQEQNQQNGEVLGWPEYQWHPPLPDNYPEGIDLVTDEAEASKFVEEYDRTSQVVWNEYAEANWNYNTNITTETSKILLQKNMQIANHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPNGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWNKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPNMSASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNSARSEGPLPDSGRVSFLGLDLDAQQARVGQWLLLFLGIALLVATLGLSQRLFSIRHRSLHRHSHGPQFGSEVELRHS
  
Inhibitor
Name:
BDBM50586759
Synonyms:
CHEMBL5092782
Type:
Small organic molecule
Emp. Form.:
C104H132N16O28
Mol. Mass.:
2054.2513
SMILES:
[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c5ccccc5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:55.59,103.111,5.5,9.9,3.3,19.19,wD:64.68,81.89,85.92,99.108,112.120,113.122,123.133,130.141,134.145,1.0,31.33,46.51,21.21,17.47,33.39,c:14,(17.43,-1.66,;17.43,-3.16,;16.11,-2.39,;14.78,-3.16,;14.77,-1.63,;14.77,-4.68,;15.16,-6.13,;13.45,-3.91,;13.46,-2.39,;12.13,-4.66,;10.82,-3.92,;9.5,-4.67,;9.49,-6.19,;8.18,-3.91,;12.11,-7.67,;12.1,-9.19,;10.75,-9.93,;13.4,-9.98,;14.72,-9.24,;14.76,-7.72,;16.07,-8.49,;16.07,-6.97,;17.39,-7.75,;17.37,-9.29,;16.03,-10.01,;18.67,-10.05,;19.99,-9.3,;21.31,-10.07,;21.29,-11.61,;19.96,-12.36,;18.66,-11.57,;16.08,-5.46,;16.09,-3.94,;17.41,-4.71,;18.95,-4.73,;18.96,-3.2,;17.78,-6.18,;19.09,-6.95,;20.44,-6.21,;19.08,-8.49,;13.45,-6.93,;12.67,-5.61,;14.22,-5.61,;13.37,-11.49,;12.05,-12.25,;10.74,-11.45,;12.02,-13.75,;13.32,-14.55,;14.09,-15.89,;15.64,-15.89,;13.31,-17.22,;14.09,-18.57,;13.32,-19.9,;11.76,-19.91,;14.09,-21.25,;15.65,-21.21,;16.42,-19.87,;17.96,-19.87,;18.74,-18.54,;17.99,-17.23,;20.29,-18.53,;16.41,-22.55,;17.97,-22.55,;15.67,-23.92,;16.44,-25.27,;15.66,-26.61,;14.11,-26.61,;13.21,-25.37,;11.72,-25.83,;11.74,-27.39,;10.6,-28.41,;10.91,-29.92,;12.38,-30.39,;13.51,-29.37,;13.2,-27.87,;17.98,-25.27,;18.75,-23.93,;18.75,-26.61,;18.13,-28.02,;19.28,-29.06,;20.62,-28.29,;20.3,-26.77,;21.34,-25.62,;20.86,-24.15,;22.85,-25.98,;23.62,-27.33,;22.84,-28.67,;23.61,-30.01,;22.83,-31.35,;23.61,-32.69,;22.81,-34.03,;21.28,-34.05,;23.6,-35.39,;25.17,-27.34,;25.94,-26,;25.94,-28.68,;25.31,-30.08,;26.46,-31.12,;27.8,-30.35,;27.48,-28.84,;28.52,-27.7,;28.04,-26.22,;30.04,-28.03,;31.07,-26.87,;30.59,-25.4,;29.09,-25.07,;28.61,-23.6,;27.1,-23.29,;29.65,-22.45,;32.59,-27.19,;33.62,-26.04,;33.06,-28.67,;34.58,-29,;35.06,-30.47,;34.02,-31.62,;36.57,-30.79,;37.05,-32.26,;35.62,-27.85,;35.15,-26.38,;37.14,-28.18,;37.76,-29.58,;39.3,-29.42,;39.62,-27.91,;38.29,-27.13,;38.12,-25.59,;36.71,-24.97,;39.37,-24.69,;40.84,-25.16,;41.75,-23.9,;40.84,-22.66,;39.37,-23.13,;38.11,-22.23,;36.7,-22.86,;38.27,-20.69,;10.67,-14.49,;9.38,-13.73,;8.05,-14.44,;8.02,-15.99,;6.75,-13.69,;6.77,-12.15,;5.46,-11.37,;4.13,-12.13,;4.12,-13.65,;5.43,-14.44,;10.66,-16.01,;11.98,-16.78,;11.96,-18.33,;10.61,-19.06,;9.3,-18.28,;9.34,-16.76,)|
Structure:
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