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BDBM16852 (2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-2-{[(3S)-2-[2-(pyridin-4-yl)acetyl]-2-azabicyclo[2.2.2]octan-3-yl]formamido}propanoic acid::azabicyclo[2.2.2]octane derivative, 37

SMILES: OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1

InChI Key: InChIKey=AETHIMYWIBZKJL-BUEOBDSRSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16852   
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
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16852
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1
Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 32n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16852
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1
Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1
PDB

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair