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PubMed code 25226087

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027369
PNG
(CHEMBL3342444)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(N)nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C14H21N5O11P2/c15-14-17-8-11-16-6-19(12(8)22)13-10(21)9(20)7(29-13)5-28-32(25,26)30-31(23,24)27-4-2-1-3-18(11)14/h6-7,9-10,13,20-21H,1-5H2,(H2,15,17)(H,23,24)(H,25,26)/t7-,9-,10-,13-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027370
PNG
(CHEMBL3342440)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(N=[N+]=[N-])nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C14H19N7O11P2/c15-19-18-14-17-8-11-16-6-21(12(8)24)13-10(23)9(22)7(31-13)5-30-34(27,28)32-33(25,26)29-4-2-1-3-20(11)14/h6-7,9-10,13,22-23H,1-5H2,(H,25,26)(H,27,28)/t7-,9-,10-,13-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027374
PNG
(CHEMBL3342443)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3c(Br)nc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C14H19BrN4O11P2/c15-14-17-8-11-16-6-19(12(8)22)13-10(21)9(20)7(29-13)5-28-32(25,26)30-31(23,24)27-4-2-1-3-18(11)14/h6-7,9-10,13,20-21H,1-5H2,(H,23,24)(H,25,26)/t7-,9-,10-,13-/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027373
PNG
(CHEMBL3342442)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OCCCCn3cnc4c3ncn(c4=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C14H20N4O11P2/c19-10-8-5-27-31(24,25)29-30(22,23)26-4-2-1-3-17-6-15-9-12(17)16-7-18(13(9)21)14(28-8)11(10)20/h6-8,10-11,14,19-20H,1-5H2,(H,22,23)(H,24,25)/t8-,10-,11-,14-/m1/s1
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PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027372
PNG
(CHEMBL3342441)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OC[C@@]3([H])O[C@]([H])([C@H](O)[C@@H]3O)n3cnc4n(c(Br)nc4c3=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C15H19BrN4O14P2/c16-15-18-6-11-17-3-19(12(6)25)13-9(23)7(21)4(32-13)1-30-35(26,27)34-36(28,29)31-2-5-8(22)10(24)14(33-5)20(11)15/h3-5,7-10,13-14,21-24H,1-2H2,(H,26,27)(H,28,29)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
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PubMed
n/an/a 1.58E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1


(Homo sapiens (Human))		BDBM50027371
PNG
(CHEMBL1161863 | Cyclic Inosine 5''-Diphosphoribose)
Show SMILES [H][C@]12COP(O)(=O)OP(O)(=O)OC[C@@]3([H])O[C@]([H])([C@H](O)[C@@H]3O)n3cnc4n(cnc4c3=O)[C@]([H])(O1)[C@H](O)[C@@H]2O |r|
Show InChI InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
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PubMed
n/an/a 2.76E+5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CD38 catalytic domain assessed as reduction in cADPR hydrolysis incubated for 10 mins by fluorimetric cycling assay

J Med Chem 57: 8517-29 (2014)


Article DOI: 10.1021/jm501037u
BindingDB Entry DOI: 10.7270/Q26M38DH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%