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BDBM50073754 (R)-2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido[2,3-d]pyrimidin-6-yl)-ethyl]-benzoylamino}-2-methyl-pentanedioic acid::CHEMBL354249::LY-335518

SMILES: C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(O)=O

InChI Key: InChIKey=OTSGPZJZRLKKGY-VOVKCACBSA-N

Data: 3 KI

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 3 hits for monomerid = 50073754   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50073754
PNG
((R)-2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C22H28N6O5/c1-22(20(32)33,9-8-16(29)30)28-19(31)14-6-4-12(5-7-14)2-3-13-10-15-17(23)26-21(24)27-18(15)25-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H5,23,24,25,26,27)/t13?,22-/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.290n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human dihydrofolate reductase (DHFR)


Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50073754
PNG
((R)-2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C22H28N6O5/c1-22(20(32)33,9-8-16(29)30)28-19(31)14-6-4-12(5-7-14)2-3-13-10-15-17(23)26-21(24)27-18(15)25-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H5,23,24,25,26,27)/t13?,22-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>5.00E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Thymidylate synthase


Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50073754
PNG
((R)-2-{4-[2-(2,4-Diamino-5,6,7,8-tetrahydro-pyrido...)
Show SMILES C[C@](CCC(O)=O)(NC(=O)c1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1)C(O)=O
Show InChI InChI=1S/C22H28N6O5/c1-22(20(32)33,9-8-16(29)30)28-19(31)14-6-4-12(5-7-14)2-3-13-10-15-17(23)26-21(24)27-18(15)25-11-13/h4-7,13H,2-3,8-11H2,1H3,(H,28,31)(H,29,30)(H,32,33)(H5,23,24,25,26,27)/t13?,22-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
5.60E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against murine glycinamide ribonucleotide formyltransferase (GARFT) enzyme


Bioorg Med Chem Lett 9: 75-8 (1999)


BindingDB Entry DOI: 10.7270/Q2SX6CCT
More data for this
Ligand-Target Pair