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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Amphiregulin' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Amphiregulin


(Homo sapiens)
BDBM50171860
PNG
(((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin...)
Show SMILES CCOP(=O)(N1Cc2ccccc2C[C@@H]1C(=O)NO)c1ccc(OC)cc1
Show InChI InChI=1S/C19H23N2O5P/c1-3-26-27(24,17-10-8-16(25-2)9-11-17)21-13-15-7-5-4-6-14(15)12-18(21)19(22)20-23/h4-11,18,23H,3,12-13H2,1-2H3,(H,20,22)/t18-,27?/m1/s1
NCI pathway
KEGG

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n/an/a 350n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
In vitro amphiregulin shedding inhibition


J Med Chem 45: 930-6 (2002)

More data for this
Ligand-Target Pair
Amphiregulin


(Homo sapiens)
BDBM50291707
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCF)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H22FN2O5P/c1-26-16-6-8-17(9-7-16)28(25,27-11-10-20)22-13-15-5-3-2-4-14(15)12-18(22)19(23)21-24/h2-9,18,24H,10-13H2,1H3,(H,21,23)/t18-,28-/m1/s1
NCI pathway
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n/an/a 470n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
In vitro amphiregulin shedding inhibition


J Med Chem 45: 930-6 (2002)

More data for this
Ligand-Target Pair
Amphiregulin


(Homo sapiens)
BDBM50291704
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)[P@](=O)(OCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H20F3N2O5P/c1-28-15-6-8-16(9-7-15)30(27,29-12-19(20,21)22)24-11-14-5-3-2-4-13(14)10-17(24)18(25)23-26/h2-9,17,26H,10-12H2,1H3,(H,23,25)/t17-,30+/m1/s1
NCI pathway
KEGG

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n/an/a 950n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
In vitro amphiregulin shedding inhibition


J Med Chem 45: 930-6 (2002)

More data for this
Ligand-Target Pair
Amphiregulin


(Homo sapiens)
BDBM50291705
PNG
((S)-((R)-3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquin...)
Show SMILES COc1ccc(cc1)[P@@](=O)(OCCC(F)(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H22F3N2O5P/c1-29-16-6-8-17(9-7-16)31(28,30-11-10-20(21,22)23)25-13-15-5-3-2-4-14(15)12-18(25)19(26)24-27/h2-9,18,27H,10-13H2,1H3,(H,24,26)/t18-,31-/m1/s1
NCI pathway
KEGG

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n/an/a 970n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
In vitro amphiregulin shedding inhibition


J Med Chem 45: 930-6 (2002)

More data for this
Ligand-Target Pair
Amphiregulin


(Homo sapiens)
BDBM50291702
PNG
((3-Hydroxycarbamoyl-3,4-dihydro-1H-isoquinolin-2-y...)
Show SMILES COc1ccc(cc1)[P@](=O)(OCC(F)F)N1Cc2ccccc2C[C@@H]1C(=O)NO
Show InChI InChI=1S/C19H21F2N2O5P/c1-27-15-6-8-16(9-7-15)29(26,28-12-18(20)21)23-11-14-5-3-2-4-13(14)10-17(23)19(24)22-25/h2-9,17-18,25H,10-12H2,1H3,(H,22,24)/t17-,29+/m1/s1
NCI pathway
KEGG

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n/an/a 1.47E+3n/an/an/an/an/an/a



Organon K.K.

Curated by ChEMBL


Assay Description
In vitro amphiregulin shedding inhibition


J Med Chem 45: 930-6 (2002)

More data for this
Ligand-Target Pair
Midkine


(Homo sapiens)
BDBM50364352
PNG
(CHEMBL1950108)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[C@@H]3C(O)=O)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C51H84N6O39S4/c1-22(59)54-31-33(63)38(95-99(76,77)78)26(20-87-98(73,74)75)89-47(31)91-42-35(65)37(67)50(94-44(42)46(70)71)90-40-32(55-23(2)60)48(88-25(19-58)39(40)96-100(79,80)81)92-41-34(64)36(66)49(93-43(41)45(68)69)86-12-9-53-29(62)7-10-82-13-15-84-17-18-85-16-14-83-11-8-52-28(61)6-4-3-5-27-30-24(21-97-27)56-51(72)57-30/h24-27,30-44,47-50,58,63-67H,3-21H2,1-2H3,(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H,68,69)(H,70,71)(H2,56,57,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/p-3/t24-,25+,26+,27-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+/m0/s1
PDB
MMDB

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n/an/an/a 11.6n/an/an/an/an/a



Tottori University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant midkine after 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Midkine


(Homo sapiens)
BDBM50364349
PNG
(CHEMBL1950105)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[C@@H]3C(O)=O)[C@@H]2NC(C)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C51H84N6O30S/c1-22(60)54-31-35(66)33(64)25(19-58)81-47(31)84-42-37(68)39(70)50(87-44(42)46(73)74)83-40-32(55-23(2)61)48(82-26(20-59)34(40)65)85-41-36(67)38(69)49(86-43(41)45(71)72)80-12-9-53-29(63)7-10-76-13-15-78-17-18-79-16-14-77-11-8-52-28(62)6-4-3-5-27-30-24(21-88-27)56-51(75)57-30/h24-27,30-44,47-50,58-59,64-70H,3-21H2,1-2H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,71,72)(H,73,74)(H2,56,57,75)/t24-,25+,26+,27-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,47-,48-,49+,50+/m0/s1
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PubMed
n/an/an/a 2.03E+3n/an/an/an/an/a



Tottori University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant midkine after 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Midkine


(Homo sapiens)
BDBM50364350
PNG
(CHEMBL1950106)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[C@@H]3C(O)=O)O[C@H](COS([O-])(=O)=O)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C51H84N6O42S5/c1-22(58)54-31-33(62)38(98-103(78,79)80)25(19-89-101(72,73)74)91-47(31)94-42-35(64)37(66)50(97-44(42)46(69)70)93-40-32(55-23(2)59)48(92-26(20-90-102(75,76)77)39(40)99-104(81,82)83)95-41-34(63)36(65)49(96-43(41)45(67)68)88-12-9-53-29(61)7-10-84-13-15-86-17-18-87-16-14-85-11-8-52-28(60)6-4-3-5-27-30-24(21-100-27)56-51(71)57-30/h24-27,30-44,47-50,62-66H,3-21H2,1-2H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,67,68)(H,69,70)(H2,56,57,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)/p-4/t24-,25+,26+,27-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+/m0/s1
PDB
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n/an/an/a 2.62n/an/an/an/an/a



Tottori University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant midkine after 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Midkine


(Homo sapiens)
BDBM50364351
PNG
(CHEMBL1950107)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O[C@@H]3C(O)=O)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C51H84N6O36S3/c1-22(60)54-31-33(64)38(92-95(74,75)76)25(19-58)85-47(31)88-42-35(66)37(68)50(91-44(42)46(71)72)87-40-32(55-23(2)61)48(86-26(20-59)39(40)93-96(77,78)79)89-41-34(65)36(67)49(90-43(41)45(69)70)84-12-9-53-29(63)7-10-80-13-15-82-17-18-83-16-14-81-11-8-52-28(62)6-4-3-5-27-30-24(21-94-27)56-51(73)57-30/h24-27,30-44,47-50,58-59,64-68H,3-21H2,1-2H3,(H,52,62)(H,53,63)(H,54,60)(H,55,61)(H,69,70)(H,71,72)(H2,56,57,73)(H,74,75,76)(H,77,78,79)/p-2/t24-,25+,26+,27-,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,47-,48-,49+,50+/m0/s1
PDB
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n/an/an/a 17.8n/an/an/an/an/a



Tottori University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant midkine after 3 mins


Citation and Details
More data for this
Ligand-Target Pair