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PDB code 4OC6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin D

  (243/243 = 100%)
(Homo sapiens (human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D

  (243/243 = 100%)
(Homo sapiens (human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bayer Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D

  (243/243 = 100%)
(Homo sapiens (human))
BDBM50080960
PNG
(2-Bromo-N-[(1S,2S)-3-{[2-(2,4-dichloro-phenyl)-eth...)
Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)[C@@H](O)CN(CCc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C44H40BrCl2N3O8/c1-56-39-24-34(35(45)25-40(39)57-2)42(53)48-37(22-27-9-8-12-31(21-27)58-30-10-4-3-5-11-30)38(51)26-49(19-17-28-15-16-29(46)23-36(28)47)41(52)18-20-50-43(54)32-13-6-7-14-33(32)44(50)55/h3-16,21,23-25,37-38,51H,17-20,22,26H2,1-2H3,(H,48,53)/t37-,38-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
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UniProtKB/SwissProt

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PDB
Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 24: 4141-50 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output