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BDBM50022736 2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl]-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[3,2-d]pyrimidin-6-ylmethyl}-amino)-benzoylamino]-pentanedioic acid::2-{[4-({[2-amino-4-hydroxy-5-({1-[(2R,4R,5R)-4-hydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)-5H,6H,7H,8H-pyrido[3,2-d]pyrimidin-6-yl]methyl}amino)phenyl]formamido}pentanedioate::CHEMBL2368783::thvmidvlate svnthase inhibitor 2

SMILES: Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1

InChI Key: InChIKey=SCFXNVIWVSBPLO-WMGAJAHGSA-N

Data: 2 KI  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 4 hits for monomerid = 50022736   
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/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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PC sid
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27n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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85n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP]


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 390n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 600 uM as Ki(slope) of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair