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Target
Angiotensin-converting enzyme 2
Ligand
BDBM50233797
Substrate
n/a
Meas. Tech.
ChEMBL_462458 (CHEMBL928323)
IC50
10±n/a nM
Citation
 Deaton, DN; Graham, KP; Gross, JW; Miller, AB Thiol-based angiotensin-converting enzyme 2 inhibitors: P1' modifications for the exploration of the S1' subsite. Bioorg Med Chem Lett 18:1681-7 (2008) [PubMed]  Article 
Target
Name:
Angiotensin-converting enzyme 2
Synonyms:
ACE-related carboxypeptidase | ACE2 | ACE2_HUMAN | ACEH | Angiotensin-converting enzyme homolog | Angiotensin-converting enzyme-related carboxypeptidase | Metalloprotease MPROT15
Type:
Enzyme
Mol. Mass.:
92448.86
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
805
Sequence:
MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF
  
Inhibitor
Name:
BDBM50233797
Synonyms:
CHEMBL436639 | DX-600
Type:
Small organic molecule
Emp. Form.:
C140H184N34O39S2
Mol. Mass.:
3031.293
SMILES:
CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O |wU:31.32,8.8,96.103,112.120,128.137,43.49,50.53,64.69,155.166,159.179,193.212,102.113,178.195,wD:19.19,4.3,92.117,140.150,78.85,87.162,212.227,171.182,186.198,122.131,(10.75,-14.8,;10.83,-13.27,;12.19,-12.55,;9.53,-12.43,;9.6,-10.9,;8.3,-10.06,;6.93,-10.77,;6.86,-12.31,;5.63,-9.94,;5.7,-8.4,;7.07,-7.7,;7.14,-6.16,;8.51,-5.44,;8.58,-3.91,;7.28,-3.09,;9.95,-3.2,;4.27,-10.65,;2.97,-9.82,;3.05,-8.28,;1.59,-10.53,;1.54,-12.07,;2.83,-12.9,;4.19,-12.18,;5.47,-13,;5.42,-14.56,;6.72,-15.38,;3.9,-15.18,;2.76,-14.44,;.3,-9.7,;-1.06,-10.41,;-1.14,-11.95,;-2.36,-9.57,;-2.29,-8.04,;-.92,-7.33,;.38,-8.17,;1.75,-7.45,;1.81,-5.91,;3.17,-5.21,;.51,-5.09,;-.86,-5.81,;-3.72,-10.29,;-3.8,-11.83,;-2.5,-12.66,;-5.16,-12.54,;-6.55,-11.85,;-7.62,-12.95,;-6.92,-14.3,;-5.4,-14.05,;-4.1,-14.87,;-2.74,-14.15,;-4.16,-16.41,;-5.53,-17.13,;-5.57,-18.67,;-4.27,-19.49,;-4.9,-21.07,;-6.44,-21.01,;-7.49,-22.11,;-8.97,-21.75,;-9.42,-20.27,;-8.34,-19.16,;-6.88,-19.54,;-2.86,-17.23,;-2.92,-18.77,;-3.7,-20.09,;-1.61,-19.6,;-1.66,-21.14,;-2.45,-22.46,;-3.98,-22.61,;-4.33,-24.1,;-3,-24.88,;-2.71,-26.39,;-1.24,-26.88,;-.09,-25.85,;-.4,-24.36,;-1.85,-23.88,;-.25,-18.88,;1.06,-19.7,;.99,-21.23,;2.42,-18.97,;2.48,-17.44,;3.84,-16.72,;5.14,-17.54,;6.5,-16.82,;7.81,-17.63,;3.72,-19.8,;3.66,-21.33,;2.3,-22.06,;4.97,-22.15,;6.34,-21.44,;7.63,-22.26,;21.81,-15.99,;20.43,-15.3,;20.34,-13.77,;18.96,-13.08,;17.68,-13.92,;17.77,-15.46,;16.31,-13.23,;16.21,-11.69,;17.51,-10.85,;15.02,-14.07,;13.65,-13.38,;12.35,-14.22,;13.55,-11.84,;14.74,-10.87,;14.18,-9.43,;12.66,-9.54,;12.27,-11,;10.97,-10.19,;11.04,-8.66,;21.63,-12.92,;21.54,-11.39,;23.01,-13.62,;24.29,-12.77,;24.2,-11.24,;25.5,-10.39,;25.56,-8.85,;27.07,-8.44,;27.9,-9.73,;26.94,-10.94,;25.67,-13.46,;25.76,-15,;26.96,-12.63,;28.34,-13.3,;28.42,-14.84,;27.15,-15.69,;29.64,-12.47,;29.54,-10.92,;31.01,-13.16,;32.29,-12.31,;32.2,-10.77,;33.49,-9.93,;34.86,-10.63,;36.15,-9.78,;36.06,-8.25,;37.35,-7.4,;34.68,-7.55,;33.4,-8.4,;33.67,-13,;33.76,-14.55,;34.94,-12.16,;36.33,-12.85,;36.41,-14.38,;37.79,-15.08,;39.08,-14.24,;37.88,-16.62,;37.61,-12.01,;37.53,-10.46,;39,-12.7,;40.28,-11.85,;41.65,-12.54,;41.75,-14.09,;42.94,-11.71,;4.91,-23.7,;3.55,-24.42,;2.25,-23.59,;3.49,-25.96,;4.78,-26.77,;6.15,-26.05,;6.21,-24.51,;7.45,-26.87,;7.39,-28.41,;6.03,-29.13,;4.74,-28.31,;3.38,-29.03,;3.31,-30.57,;1.96,-31.29,;4.63,-31.39,;5.98,-30.66,;8.82,-26.16,;10.12,-26.97,;10.07,-28.51,;11.48,-26.26,;11.7,-24.73,;13.21,-24.46,;13.93,-25.82,;12.86,-26.93,;13.13,-28.44,;11.94,-29.44,;14.57,-28.99,;14.84,-30.5,;13.66,-31.49,;12.21,-30.95,;13.91,-33,;15.75,-27.99,;17.2,-28.52,;17.46,-30.03,;18.38,-27.53,;18.26,-25.99,;19.7,-25.4,;20.69,-26.59,;19.86,-27.9,;20.44,-29.32,;19.49,-30.55,;21.96,-29.54,;22.54,-30.97,;21.59,-32.19,;22.16,-33.61,;23.7,-33.83,;21.21,-34.82,;22.92,-28.32,;24.43,-28.55,;25.01,-29.97,;25.38,-27.33,;26.91,-27.55,;27.85,-26.33,;27.28,-24.9,;29.38,-26.55,;30.33,-25.34,;31.86,-25.56,;32.43,-26.98,;32.81,-24.34,;34.33,-24.56,;2.13,-26.67,;.81,-25.85,;2.07,-28.21,)|
Structure:
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