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BDBM50233797 CHEMBL436639::DX-600

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

InChI Key: InChIKey=SKHDEPMIFJRKAD-GCKHTXQZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50233797   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM50233797
PNG
(CHEMBL436639 | DX-600)
Show 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
Show InChI InChI=1S/C140H184N34O39S2/c1-72(2)50-100-137(211)172-47-15-25-110(172)134(208)167-104(68-176)128(202)168-105(130(204)159-98(57-81-64-145-71-152-81)125(199)166-103(67-175)127(201)157-94(52-76-28-36-83(180)37-29-76)122(196)160-99(58-115(188)189)118(192)151-61-73(3)177)69-214-215-70-106(169-135(209)117(74(4)178)170-126(200)96(54-78-32-40-85(182)41-33-78)162-132(206)108-23-14-49-174(108)139(213)102(59-116(190)191)165-133(207)109-24-12-46-171(109)136(210)92(42-43-114(186)187)153-113(185)66-150-112(184)65-149-111(183)60-142)129(203)155-90(20-9-10-44-141)119(193)158-97(55-79-62-147-88-18-7-5-16-86(79)88)124(198)164-101(56-80-63-148-89-19-8-6-17-87(80)89)138(212)173-48-13-22-107(173)131(205)161-95(53-77-30-38-84(181)39-31-77)123(197)156-93(51-75-26-34-82(179)35-27-75)121(195)154-91(120(194)163-100)21-11-45-146-140(143)144/h5-8,16-19,26-41,62-64,71-72,74,90-110,117,147-148,175-176,178-182H,9-15,20-25,42-61,65-70,141-142H2,1-4H3,(H,145,152)(H,149,183)(H,150,184)(H,151,192)(H,153,185)(H,154,195)(H,155,203)(H,156,197)(H,157,201)(H,158,193)(H,159,204)(H,160,196)(H,161,205)(H,162,206)(H,163,194)(H,164,198)(H,165,207)(H,166,199)(H,167,208)(H,168,202)(H,169,209)(H,170,200)(H,186,187)(H,188,189)(H,190,191)(H4,143,144,146)/t74-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,117+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair