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BDBM50324676 (R)-3-amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid::CHEMBL1221649

SMILES: CCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1

InChI Key: InChIKey=FWJRVGZWNDOOFH-OAHLLOKOSA-N

Data: 2 KI

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50324676   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50324676
PNG
((R)-3-amino-4-(3-hexylphenylamino)-4-oxobutylphosp...)
Show SMILES CCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
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PC cid
PC sid
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PDB
Article
PubMed
18n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of SEW2871-induced [35S]GTPgamma binding


Nat Chem Biol 2: 434-41 (2006)


Article DOI: 10.1038/nchembio804
BindingDB Entry DOI: 10.7270/Q2KD1Z4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50324676
PNG
((R)-3-amino-4-(3-hexylphenylamino)-4-oxobutylphosp...)
Show SMILES CCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
77n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of S1P-induced [35S]GTPgamma binding


Nat Chem Biol 2: 434-41 (2006)


Article DOI: 10.1038/nchembio804
BindingDB Entry DOI: 10.7270/Q2KD1Z4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)