new BindingDB logo
myBDB logout

BDBM50108331 CHEMBL44204::Pyrrolidine-1-carboxylic acid 4-((S)-2-carboxy-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-ethyl)-phenyl ester

SMILES: OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1

InChI Key: InChIKey=XDGSCLZNDKEXAE-VXKWHMMOSA-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 = 50108331   
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 α4β7


(Homo sapiens (Human))
BDBM50108331
PNG
(CHEMBL44204 | Pyrrolidine-1-carboxylic acid 4-((S)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H27Cl2N3O7S/c26-17-13-18(27)15-20(14-17)38(35,36)30-11-3-4-22(30)23(31)28-21(24(32)33)12-16-5-7-19(8-6-16)37-25(34)29-9-1-2-10-29/h5-8,13-15,21-22H,1-4,9-12H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta7 integrin binding affinity was determined in duplicate by a radioligand binding assay using [125I]-VCAM-Ig and a suspension of RPMI-8866 ...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50108331
PNG
(CHEMBL44204 | Pyrrolidine-1-carboxylic acid 4-((S)...)
Show SMILES OC(=O)[C@H](Cc1ccc(OC(=O)N2CCCC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C25H27Cl2N3O7S/c26-17-13-18(27)15-20(14-17)38(35,36)30-11-3-4-22(30)23(31)28-21(24(32)33)12-16-5-7-19(8-6-16)37-25(34)29-9-1-2-10-29/h5-8,13-15,21-22H,1-4,9-12H2,(H,28,31)(H,32,33)/t21-,22-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Alpha4-beta1 integrin binding affinity was assessed by measuring the reduction in binding of [125I]VCAM-Ig to a suspension of Jurkat cells (a human T...


Bioorg Med Chem Lett 12: 159-63 (2001)


BindingDB Entry DOI: 10.7270/Q2WS8SJB
More data for this
Ligand-Target Pair