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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'bai' and Initial = 'z'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50407503
PNG
(CHEMBL5274847)
Show SMILES CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C20H24N4S/c1-2-3-4-5-7-14-10-12-15(13-11-14)25-17-9-6-8-16-18(17)19(21)24-20(22)23-16/h6,8-13H,2-5,7H2,1H3,(H4,21,22,23,24)
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...

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


(Homo sapiens (Human))		BDBM50611959
PNG
(CHEMBL5276024)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COS(O)(=O)=O)OC([C@@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)C2O[C@H](COS(O)(=O)=O)[C@@H](O[C@@]3([H])O[C@H](COS(O)(=O)=O)[C@@]([H])(O[C@H]4O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]4OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]3OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]2OS(O)(=O)=O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@]2([H])O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O |r|
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n/an/a 5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611973
PNG
(CHEMBL5282692)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC[C@@]([H])(C[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@]([H])(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O[C@@]3([H])O[C@H](COS(O)(=O)=O)[C@@]([H])(O[C@H]4O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]4OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O)[C@H](C)CCCC(C)C |r|
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n/an/a 12n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50093526
PNG
(CHEMBL426373 | RK-682)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O |r,c:17|
Show InChI InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1
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n/an/a 17n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50431651
PNG
(CHEMBL2349236)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(OCc2ccccc2)[C@@H](CO)OC1=O |r,c:17|
Show InChI InChI=1S/C28H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(30)26-27(25(21-29)33-28(26)31)32-22-23-18-15-14-16-19-23/h14-16,18-19,25,29H,2-13,17,20-22H2,1H3/t25-/m1/s1
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n/an/a 17n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50040469
PNG
(2,3-Diphenyl-6-thia-1,4-diaza-bicyclo[3.1.0]hexa-2...)
Show SMILES S1c2nc(c(-c3ccccc3)n12)-c1ccccc1
Show InChI InChI=1S/C15H10N2S/c1-3-7-11(8-4-1)13-14(17-15(16-13)18-17)12-9-5-2-6-10-12/h1-10H
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n/an/a 18n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the Acyl coenzyme A:cholesterol acyltransferase inhibition using microsomes isolated from the livers of cholesterol fed ra...

J Med Chem 37: 560-2 (1994)


BindingDB Entry DOI: 10.7270/Q2542MN8
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611974
PNG
(CHEMBL5271999)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC[C@@]([H])(C[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@]([H])(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O[C@@]3([H])O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O)[C@H](C)CCCC(C)C |r|
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n/an/a 20n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611970
PNG
(CHEMBL5286960)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)C)[C@@H](CO)OC1=O |r,c:17|
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n/an/a>100n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50104680
PNG
(3-Hexadecanoyl-5-hydroxymethyl-4-methoxy-5H-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@@H](CO)OC1=O |c:17|
Show InChI InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3/t19-/m1/s1
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n/an/a>100n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50147546
PNG
(2-(3-(5-(benzo[d][1,3]dioxol-5-yl)benzo[d]oxazol-2...)
Show SMILES COc1ccc(cc1-c1nc2cc(ccc2o1)-c1ccc2OCOc2c1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
Show InChI InChI=1S/C30H18N2O8/c1-37-23-9-5-18(32-28(33)19-6-2-17(30(35)36)10-20(19)29(32)34)13-21(23)27-31-22-11-15(3-7-24(22)40-27)16-4-8-25-26(12-16)39-14-38-25/h2-13H,14H2,1H3,(H,35,36)
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n/an/a 200n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611966
PNG
(CHEMBL5277782)
Show SMILES CCCOc1ccc(cc1-c1nc2cc(ccc2o1)-c1ccc(F)cc1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
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n/an/a 200n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611968
PNG
(CHEMBL5266599)
Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(Nc2ccc(cc2)-c2nc3ccccc3[nH]2)cc1
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n/an/a 230n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611965
PNG
(CHEMBL5271688)
Show SMILES CCCNc1ccc(cc1-c1nc2cc(ccc2o1)-c1ccc2OCOc2c1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
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n/an/a 250n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611969
PNG
(CHEMBL5265781)
Show SMILES COc1ccc(cc1Br)C(=O)Nc1ccc(Nc2ccc(cn2)-c2nc3ccccc3[nH]2)cc1
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n/an/a 290n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611961
PNG
(CHEMBL5280877)
Show SMILES COc1ccc(cc1N1C(=O)c2ccc(cc2C1=O)C(O)=O)-c1nc2ccc(cc2o1)-c1ccc(F)cc1
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n/an/a 400n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611962
PNG
(CHEMBL5269073)
Show SMILES COc1ccc(cc1N1C(=O)c2ccc(cc2C1=O)C(O)=O)-c1nc2ccc(cc2o1)-c1cc(F)cc(F)c1
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TBA



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


(Homo sapiens (Human))		BDBM50611963
PNG
(CHEMBL5275647)
Show SMILES COc1ccc(cc1N1C(=O)c2ccc(cc2C1=O)C(O)=O)-c1nc2ccc(cc2o1)-c1ccc(OC(F)(F)F)cc1
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TBA



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


(Homo sapiens (Human))		BDBM50611975
PNG
(CHEMBL5276166)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@H](O[C@]3([H])[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)O[C@H](COS(O)(=O)=O)[C@@]([H])(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O |r|
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n/an/a 416n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50611967
PNG
(CHEMBL5281679)
Show SMILES CCCOc1ccc(cc1-c1nc2cc(ccc2o1)-c1ccc(Cl)cc1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
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n/an/a 500n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1/Tubulin beta-2B chain


(Bos taurus)		BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 900n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization

Bioorg Med Chem Lett 25: 631-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.004
BindingDB Entry DOI: 10.7270/Q2DN46PV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heparanase


(Homo sapiens (Human))		BDBM50378647
PNG
(CHEMBL1627122 | PI-88)
Show SMILES [O-]P([O-])(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@H](O[C@H]3[C@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@H](O[C@H]4[C@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@H]5[C@@H](OS([O-])(=O)=O)O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]5OS([O-])(=O)=O)[C@H]4OS([O-])(=O)=O)[C@H]3OS([O-])(=O)=O)[C@H]2OS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C30H53O77PS16/c31-108(32,33)82-1-6-14(99-116(55,56)57)20(102-119(64,65)66)25(106-123(76,77)78)29(87-6)94-17-12(97-114(49,50)51)8(3-84-110(37,38)39)89-27(23(17)104-121(70,71)72)92-16-11(96-113(46,47)48)7(2-83-109(34,35)36)88-26(22(16)103-120(67,68)69)93-18-13(98-115(52,53)54)9(4-85-111(40,41)42)90-28(24(18)105-122(73,74)75)95-21-19(101-118(61,62)63)15(100-117(58,59)60)10(5-86-112(43,44)45)91-30(21)107-124(79,80)81/h6-30H,1-5H2,(H2,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/p-18/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-/m1/s1
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n/an/a 980n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50407502
PNG
(CHEMBL5285484)
Show SMILES Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C14H13N5S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,15H2,(H4,16,17,18,19)
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...

Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50407501
PNG
(CHEMBL5266540)
Show SMILES COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-4-2-5-10(8-9)21-12-7-3-6-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...

Citation and Details
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)		BDBM50042033
PNG
(CHEMBL3360145)
Show SMILES COc1ccc(cc1N)C1=C(C(=O)N(O)C1=O)c1cc(OC)c(OC)c(OC)c1 |t:10|
Show InChI InChI=1S/C20H20N2O7/c1-26-13-6-5-10(7-12(13)21)16-17(20(24)22(25)19(16)23)11-8-14(27-2)18(29-4)15(9-11)28-3/h5-9,25H,21H2,1-4H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin polymerization

Bioorg Med Chem Lett 25: 631-4 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.004
BindingDB Entry DOI: 10.7270/Q2DN46PV
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50405558
PNG
(CHEMBL3347523)
Show SMILES NCC[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N2/c20-12-15-21-13-10-16(11-14-21)8-9-18-6-3-5-17-4-1-2-7-19(17)18/h1-11,13-14H,12,15,20H2/q+1/b9-8+
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611980
PNG
(CHEMBL5288048)
Show SMILES CC(=O)Oc1ccccc1C(=O)NCCCOC(=O)CCCCC1SCC2NC(=O)NC12
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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611972
PNG
(CHEMBL5266899)
Show SMILES COc1ccc(cc1)C1CNC(OC11CCCCC1)c1ccccc1F
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n/an/a 4.47E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611976
PNG
(CHEMBL5269056)
Show SMILES [H][C@]1(O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@H](O[C@]3([H])[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O |r|
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50407502
PNG
(CHEMBL5285484)
Show SMILES Nc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C14H13N5S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,15H2,(H4,16,17,18,19)
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n/an/a 4.90E+3n/an/an/an/an/an/a


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Assay Description
Maximum response (E max) against Histamine H1 receptor in rat aorta

Citation and Details
More data for this
Ligand-Target Pair
Sterol O-acyltransferase 1


(Rattus norvegicus)		BDBM50040468
PNG
(2,6-Bis(1-methylethyl)phenyl[[2,6-Bis(1-methylethy...)
Show SMILES CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(cccc1C(C)C)C(C)C
Show InChI InChI=1S/C25H35NO5S/c1-15(2)19-11-9-12-20(16(3)4)23(19)30-25(27)26-32(28,29)31-24-21(17(5)6)13-10-14-22(24)18(7)8/h9-18H,1-8H3,(H,26,27)/p-1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the Acyl coenzyme A:cholesterol acyltransferase inhibition using microsomes isolated from the livers of cholesterol fed ra...

J Med Chem 37: 560-2 (1994)


BindingDB Entry DOI: 10.7270/Q2542MN8
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))		BDBM50407501
PNG
(CHEMBL5266540)
Show SMILES COc1cccc(Sc2cccc3nc(N)nc(N)c23)c1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-4-2-5-10(8-9)21-12-7-3-6-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 7.60E+3n/an/an/an/an/an/a


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Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...

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


(Homo sapiens (Human))		BDBM50147526
PNG
(2-(3-(benzo[d]oxazol-2-yl)phenyl)-1,3-dioxoisoindo...)
Show SMILES OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c1cccc(c1)-c1nc2ccccc2o1
Show InChI InChI=1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)
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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50147543
PNG
(2-(5-Benzooxazol-2-yl-2-methoxy-phenyl)-1,3-dioxo-...)
Show SMILES COc1ccc(cc1N1C(=O)c2ccc(cc2C1=O)C(O)=O)-c1nc2ccccc2o1
Show InChI InChI=1S/C23H14N2O6/c1-30-19-9-7-12(20-24-16-4-2-3-5-18(16)31-20)11-17(19)25-21(26)14-8-6-13(23(28)29)10-15(14)22(25)27/h2-11H,1H3,(H,28,29)
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Citation and Details
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611964
PNG
(CHEMBL5288229)
Show SMILES CNc1ccc(cc1-c1nc2cc(ccc2o1)-c1ccc2OCOc2c1)N1C(=O)c2ccc(cc2C1=O)C(O)=O
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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611960
PNG
(CHEMBL5275830)
Show SMILES CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)OC)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1 |r|
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More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50597430
PNG
(DALZANEMDOR | Dalzanemdor)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@](C)(O)C(F)(F)F |r,t:9|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00313
BindingDB Entry DOI: 10.7270/Q2XK8KM0
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611958
PNG
(CHEMBL5277725)
Show SMILES [H][C@]12O[C@]([H])(C=C1)[C@@]1([H])C(=O)N(CCCCCN(Cc3cn(CCOCCO[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)nn3)C(=O)CCC(O)=O)C(=O)[C@@]21[H] |r,c:5|
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Citation and Details
More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611977
PNG
(CHEMBL5288522)
Show SMILES [Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[#6]C([#6])([#6])c1cc(-[#7]-c2ccc(c3cc(cc(c23)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)ccc1-[#7]-[#6](=O)-c1cccc(-[#7]-[#6](=O)-[#7]-c2cccc(c2)-[#6](=O)-[#7]-c2ccc(-[#7]-c3ccc(c4cc(cc(c34)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)cc2C([#6])([#6])[#6])c1
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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611978
PNG
(CHEMBL5268401)
Show SMILES [Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[#6]-c1cc(-[#7]-c2ccc(c3cc(cc(c23)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)ccc1-[#7]-[#6](=O)-c1cccc(-[#7]-[#6](=O)-[#7]-c2cccc(c2)-[#6](=O)-[#7]-c2ccc(-[#7]-c3ccc(c4cc(cc(c34)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)cc2-[#6])c1
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More data for this
Ligand-Target Pair
Heparanase


(Homo sapiens (Human))		BDBM50611979
PNG
(CHEMBL5268596)
Show SMILES [Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[Na;v1].[#6]-[#6]-c1cc(-[#7]-c2ccc(c3cc(cc(c23)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)ccc1-[#7]-[#6](=O)-c1cccc(-[#7]-[#6](=O)-[#7]-c2cccc(c2)-[#6](=O)-[#7]-c2ccc(-[#7]-c3ccc(c4cc(cc(c34)S([#8])(=O)=O)S([#8])(=O)=O)S([#8])(=O)=O)cc2-[#6]-[#6])c1
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More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Kir2.1 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily E/KQT member 1


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of KCNQ1/minK (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3


(Homo sapiens (Human))		BDBM50258216
PNG
(CHEMBL4105630)
Show SMILES [H][C@@]12CC[C@H](C(=O)Cn3cc(cn3)C#N)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@](C)(O)CC[C@]12[H] |r|
Show InChI InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
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Sage Therapeutics, Inc. 215 First Street, Cambridge, Massachusetts 02142, United States.

Curated by ChEMBL


Assay Description
Inhibition of Kv4.3(unknown origin)/KChIP2.2 (unknown origin) by patch clamp assay

J Med Chem 60: 7810-7819 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00846
BindingDB Entry DOI: 10.7270/Q2ZK5K4W
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50597430
PNG
(DALZANEMDOR | Dalzanemdor)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@](C)(O)C(F)(F)F |r,t:9|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00313
BindingDB Entry DOI: 10.7270/Q2XK8KM0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50597430
PNG
(DALZANEMDOR | Dalzanemdor)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@](C)(O)C(F)(F)F |r,t:9|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00313
BindingDB Entry DOI: 10.7270/Q2XK8KM0
More data for this
Ligand-Target Pair
Voltage-gated potassium channel subunit Kv7.1/Misshapen-like kinase 1


(Homo sapiens (Human))		BDBM50597430
PNG
(DALZANEMDOR | Dalzanemdor)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@](C)(O)C(F)(F)F |r,t:9|
PDB

UniProtKB/SwissProt

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PC sid
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n/an/a>3.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00313
BindingDB Entry DOI: 10.7270/Q2XK8KM0
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50597430
PNG
(DALZANEMDOR | Dalzanemdor)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@](C)(O)C(F)(F)F |r,t:9|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00313
BindingDB Entry DOI: 10.7270/Q2XK8KM0
More data for this
Ligand-Target Pair
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