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PDB code 3DV1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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
beta-Secretase (BACE-1)

  (400/400 = 100%)
(Homo sapiens (human))
BDBM29748
PNG
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/s2
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KEGG

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PC cid
PC sid
PDB
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AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 590n/an/an/an/a4.522



Novartis



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


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

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM29748
PNG
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/s2
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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
PDB
UniChem

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AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1


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

  (400/400 = 100%)
(Homo sapiens (Human))
BDBM29748
PNG
(NVP-ARV99 | macrocyclic peptidomimetic, 3b)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/s2
PDB
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Reactome pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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AffyNet 
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PC cid
PC sid
PDB
UniChem

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MMDB
PDB
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHO cells expressing human recombinant APP assessed as amyloid beta40 aggregation


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

Similar Ligands in BindingDB*

Found 1 hit 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
beta-Secretase (BACE-1)

  (400/400 = 100%)
(Homo sapiens (human))
BDBM29749
PNG
(macrocyclic peptidomimetic, 3c)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 |r|
Show InChI InChI=1/C23H43N3O4/c1-4-5-15-24-22(29)17(2)16-20(27)19-13-11-9-7-6-8-10-12-14-21(28)25-18(3)23(30)26-19/h17-20,27H,4-16H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)/t17-,18+,19+,20+/s2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 7.60E+3n/an/an/an/a4.522



Novartis



Assay Description
Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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