BindingDB logo
myBDB logout

PDB code 1NL6

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 K

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


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

  (190/215 = 88%)
(Rattus norvegicus)
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
4.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Rat cathepsin K


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

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro cell based assay for measuring the IC50 values of osteoblast resorption.


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

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro IC50 value of the compound was measured using in situ cytochem assay.


Citation and Details
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