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BDBM50088157 2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]-benzoylamino}-4-[1-(1H-tetrazol-5-yl)-ethylcarbamoyl]-butyric acid::CHEMBL59261

SMILES: C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1

InChI Key: InChIKey=SHTBECWTWGDPKZ-BDPWFDOZSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50088157   
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
Thymidylate synthase


(Mus musculus)
BDBM50088157
PNG
(2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50088157
PNG
(2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclop...)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C30H31N9O5/c1-4-13-39(25-11-7-19-14-24-22(15-21(19)25)29(42)33-17(3)32-24)20-8-5-18(6-9-20)28(41)34-23(30(43)44)10-12-26(40)31-16(2)27-35-37-38-36-27/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23+,25?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.40E+4n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair