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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Neuropilin-1' and Ligand = 'BDBM50453006'   
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
Neuropilin-1


(Homo sapiens (Human))
BDBM50453006
PNG
(CHEMBL4217624)
Show SMILES NCc1ccc(cc1)-c1cc2CCOc2c(c1)S(=O)(=O)Nc1ccsc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H30N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-6,8,11-13,20,32H,1-2,7,9-10,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 609n/an/an/an/an/an/a



NCE Discovery (Domainex Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF-A binding to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE...


J Med Chem 61: 4135-4154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00210
BindingDB Entry DOI: 10.7270/Q2Q81GNK
More data for this
Ligand-Target Pair
Neuropilin-1


(Homo sapiens (Human))
BDBM50453006
PNG
(CHEMBL4217624)
Show SMILES NCc1ccc(cc1)-c1cc2CCOc2c(c1)S(=O)(=O)Nc1ccsc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H30N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-6,8,11-13,20,32H,1-2,7,9-10,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1
PDB
MMDB

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KEGG

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



NCE Discovery (Domainex Ltd

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF-A binding to human NRP1 expressed in human DU145 cells after 2 hrs


J Med Chem 61: 4135-4154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00210
BindingDB Entry DOI: 10.7270/Q2Q81GNK
More data for this
Ligand-Target Pair
Neuropilin-1


(Homo sapiens (Human))
BDBM50453006
PNG
(CHEMBL4217624)
Show SMILES NCc1ccc(cc1)-c1cc2CCOc2c(c1)S(=O)(=O)Nc1ccsc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C26H30N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-6,8,11-13,20,32H,1-2,7,9-10,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.32E+3n/an/an/an/an/a



NCE Discovery (Domainex Ltd

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged recombinant human NRP1-b1 domain expressed in Escherichia coli Rosetta Gami 2 (DE3) pLysS cells by SPR met...


J Med Chem 61: 4135-4154 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00210
BindingDB Entry DOI: 10.7270/Q2Q81GNK
More data for this
Ligand-Target Pair