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Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'shagufta' and Initial = 'na'   
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
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM50233798
PNG
(CHEMBL398940 | N-(2-aminoethyl)-1-aziridine-ethana...)
Show SMILES NCCNCCN1CC1
Show InChI InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
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 4.59E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

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


(Homo sapiens (Human))		BDBM50123025
PNG
(CHEMBL3623231)
Show SMILES NS(=O)(=O)Oc1ccc(CCC(c2ccc(cc2)C#N)n2cncn2)cc1Br
Show InChI InChI=1S/C18H16BrN5O3S/c19-16-9-13(4-8-18(16)27-28(21,25)26)3-7-17(24-12-22-11-23-24)15-5-1-14(10-20)2-6-15/h1-2,4-6,8-9,11-12,17H,3,7H2,(H2,21,25,26)
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n/an/a 0.100n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123026
PNG
(CHEMBL3623232)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2ccnc2)c(F)c1
Show InChI InChI=1S/C17H14FN5O3S/c18-17-9-16(26-27(20,24)25)6-3-14(17)11-23(22-8-7-21-12-22)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H2,20,24,25)
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n/an/a 0.200n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50073850
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
pA2 for NK2 receptor of human bladder IM9 cells

Citation and Details
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50123026
PNG
(CHEMBL3623232)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(cc2)C#N)n2ccnc2)c(F)c1
Show InChI InChI=1S/C17H14FN5O3S/c18-17-9-16(26-27(20,24)25)6-3-14(17)11-23(22-8-7-21-12-22)15-4-1-13(10-19)2-5-15/h1-9,12H,11H2,(H2,20,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S as substrate after 1 hr by scintillation spectrometry

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM24306
PNG
(Letrozole derivative, 40 | {2-bromo-4-[(4-cyanophe...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1Br)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C16H12BrN5O3S/c17-14-7-13(5-6-15(14)25-26(19,23)24)16(22-10-20-9-21-22)12-3-1-11(8-18)2-4-12/h1-7,9-10,16H,(H2,19,23,24)
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n/an/a 3n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50398452
PNG
(CHEMBL2179110)
Show SMILES CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12 |r,c:23,t:27|
Show InChI InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Ovis aries (Sheep))		BDBM50324804
PNG
((2-(4-(methylsulfonyl)phenyl)hex-1-ene-1,1-diyl)di...)
Show SMILES [#6]-[#6]-[#6]-[#6]\[#6](=[#6](/c1ccccc1)-c1ccccc1)-c1ccc(cc1)S([#6])(=O)=O
Show InChI InChI=1S/C25H26O2S/c1-3-4-15-24(20-16-18-23(19-17-20)28(2,26)27)25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,16-19H,3-4,15H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2 using arachidonic acid as substrate assessed as reduction in PGF2alpha production preincubated for 5 mins followed by substr...

Eur J Med Chem 143: 515-531 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.056
BindingDB Entry DOI: 10.7270/Q21V5HMQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50464567
PNG
(CHEMBL4278683)
Show SMILES CCC(Cc1ccccc1)=C(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H33NO2/c1-2-24(22-23-8-4-3-5-9-23)29(25-10-14-27(31)15-11-25)26-12-16-28(17-13-26)32-21-20-30-18-6-7-19-30/h3-5,8-17,31H,2,6-7,18-22H2,1H3/b29-24-
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n/an/a 20n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Binding affinity to estrogen receptor (unknown origin)

Eur J Med Chem 143: 515-531 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.056
BindingDB Entry DOI: 10.7270/Q21V5HMQ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50035204
PNG
(4-(6-Methoxy-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]...)
Show SMILES COc1ccc2CCC3C(C3c2c1)c1ccncc1
Show InChI InChI=1S/C17H17NO/c1-19-13-4-2-11-3-5-14-16(17(14)15(11)10-13)12-6-8-18-9-7-12/h2,4,6-10,14,16-17H,3,5H2,1H3
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n/an/a 30n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50035204
PNG
(4-(6-Methoxy-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]...)
Show SMILES COc1ccc2CCC3C(C3c2c1)c1ccncc1
Show InChI InChI=1S/C17H17NO/c1-19-13-4-2-11-3-5-14-16(17(14)15(11)10-13)12-6-8-18-9-7-12/h2,4,6-10,14,16-17H,3,5H2,1H3
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n/an/a 30n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50075009
PNG
(1-Ethyl-5-[(4-fluoro-phenyl)-imidazol-1-yl-methyl]...)
Show SMILES CCn1ccc2cc(ccc12)C(c1ccc(F)cc1)n1ccnc1
Show InChI InChI=1S/C20H18FN3/c1-2-23-11-9-16-13-17(5-8-19(16)23)20(24-12-10-22-14-24)15-3-6-18(21)7-4-15/h3-14,20H,2H2,1H3
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n/an/a 40n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420297
PNG
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium

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


(Homo sapiens (Human))		BDBM50097366
PNG
(4-((1H-imidazol-1-yl)methyl)-1-nitro-4aH-xanthen-9...)
Show SMILES [O-][N+](=O)c1ccc(Cn2ccnc2)c2oc3ccccc3c(=O)c12
Show InChI InChI=1S/C17H11N3O4/c21-16-12-3-1-2-4-14(12)24-17-11(9-19-8-7-18-10-19)5-6-13(15(16)17)20(22)23/h1-8,10H,9H2
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n/an/a 40n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase in presence of [1beta,2beta-3H] testosterone by Thompson and Siiteri method

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123152
PNG
(CHEMBL3219600)
Show SMILES COc1ccc2CC\C(=C/c3c[nH]cn3)C(=O)c2c1
Show InChI InChI=1S/C15H14N2O2/c1-19-13-5-4-10-2-3-11(15(18)14(10)7-13)6-12-8-16-9-17-12/h4-9H,2-3H2,1H3,(H,16,17)/b11-6+
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n/an/a 41n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123024
PNG
(CHEMBL3623227)
Show SMILES Fc1ccc2C(CC(Oc2c1)c1ccccc1)n1ccnc1
Show InChI InChI=1S/C18H15FN2O/c19-14-6-7-15-16(21-9-8-20-12-21)11-17(22-18(15)10-14)13-4-2-1-3-5-13/h1-10,12,16-17H,11H2
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n/an/a 41n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase using [1,2,6,7-3H] androstenedione as substrate

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50097373
PNG
(4-((1H-imidazol-1-yl)methyl)-9-oxo-9H-xanthene-1-c...)
Show SMILES O=c1c2ccccc2oc2c(Cn3ccnc3)ccc(C#N)c12
Show InChI InChI=1S/C18H11N3O2/c19-9-12-5-6-13(10-21-8-7-20-11-21)18-16(12)17(22)14-3-1-2-4-15(14)23-18/h1-8,11H,10H2
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n/an/a 43n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase in presence of [1beta,2beta-3H] testosterone by Thompson and Siiteri method

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM9475
PNG
(4-(1H-Imidazol-1-ylmethyl)-7-phenoxy-2H-chromen-2-...)
Show SMILES O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
Show InChI InChI=1S/C19H14N2O3/c22-19-10-14(12-21-9-8-20-13-21)17-7-6-16(11-18(17)24-19)23-15-4-2-1-3-5-15/h1-11,13H,12H2
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n/an/a 51n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase in presence of [1beta,2beta-3H] testosterone by Thompson and Siiteri method

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420296
PNG
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

Citation and Details
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Mus musculus (Mouse))		BDBM50407514
PNG
(CHEMBL1234732)
Show SMILES CCN(CC)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C18H21N5S/c1-3-23(4-2)12-8-10-13(11-9-12)24-15-7-5-6-14-16(15)17(19)22-18(20)21-14/h5-11H,3-4H2,1-2H3,(H4,19,20,21,22)
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n/an/a 100n/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium

Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 100n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from human recombinant ERalpha assessed as receptor binding after 45 mins by scintillation counting method

Eur J Med Chem 143: 515-531 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.056
BindingDB Entry DOI: 10.7270/Q21V5HMQ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123153
PNG
(CHEMBL3623225)
Show SMILES CCn1cc(C(c2ccccc2)n2ccnc2)c2ccccc12
Show InChI InChI=1S/C20H19N3/c1-2-22-14-18(17-10-6-7-11-19(17)22)20(23-13-12-21-15-23)16-8-4-3-5-9-16/h3-15,20H,2H2,1H3
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n/an/a 100n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123016
PNG
(CHEMBL3623214)
Show SMILES [H][C@@]12C[C@@H](C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C)n1ccnc1 |r,c:22,t:18|
Show InChI InChI=1S/C22H26N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h5,7,9-11,13,16-19H,3-4,6,8,12H2,1-2H3/t16-,17+,18+,19+,21+,22+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Rattus norvegicus)		BDBM50049763
PNG
(2-[1-(3H-Imidazol-4-yl)-meth-(E)-ylidene]-3,4-dihy...)
Show SMILES O=C1C(CCc2ccccc12)=Cc1cnc[nH]1 |w:11.13|
Show InChI InChI=1S/C14H12N2O/c17-14-11(7-12-8-15-9-16-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2,(H,15,16)
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n/an/a 170n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of rat ovarian aromatase

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123012
PNG
(CHEMBL3623217)
Show SMILES [H][C@@]12C[C@H](C#N)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Sc3ccccc3)C(=O)CC[C@]12C |r,c:20|
Show InChI InChI=1S/C26H31NO2S/c1-25-13-11-22(28)23(30-17-6-4-3-5-7-17)20(25)9-8-18-19(25)10-12-26(2)21(18)14-16(15-27)24(26)29/h3-7,16,18-19,21,24,29H,8-14H2,1-2H3/t16-,18-,19+,21+,24+,25-,26+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420283
PNG
(alpha-ketoamide inhibitor 11r | med.21724, Compoun...)
Show SMILES O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H40N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1,3-5,8-11,14-17,24,26-28H,2,6-7,12-13,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1
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n/an/a 180n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

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


(Homo sapiens (Human))		BDBM50123017
PNG
(CHEMBL3623213)
Show SMILES [H][C@@]12C[C@@H](C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)n1ccnc1 |r,t:18|
Show InChI InChI=1S/C22H28N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h9-11,13,16-19H,3-8,12H2,1-2H3/t16-,17+,18+,19+,21+,22+/m1/s1
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n/an/a 180n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123023
PNG
(CHEMBL3623226)
Show SMILES Fc1ccc(cc1)C(c1cc2ccccc2o1)n1cncn1
Show InChI InChI=1S/C17H12FN3O/c18-14-7-5-12(6-8-14)17(21-11-19-10-20-21)16-9-13-3-1-2-4-15(13)22-16/h1-11,17H
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n/an/a 190n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Mus musculus (Mouse))		BDBM50407515
PNG
(CHEMBL5285968)
Show SMILES COc1cc(Sc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
Show InChI InChI=1S/C17H18N4O3S/c1-22-11-7-9(8-12(23-2)15(11)24-3)25-13-6-4-5-10-14(13)16(18)21-17(19)20-10/h4-8H,1-3H3,(H4,18,19,20,21)
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium

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


(Homo sapiens (Human))		BDBM50123019
PNG
(CHEMBL3621226)
Show SMILES [H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@](C)([C@H]2CC#N)C(C)=O |r,c:2,t:4|
Show InChI InChI=1S/C20H25NO2/c1-13(22)19(2)10-7-17-16(18(19)8-11-21)5-4-14-12-15(23)6-9-20(14,17)3/h4-5,12,16-18H,6-10H2,1-3H3/t16-,17+,18+,19-,20+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 222n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor (unknown origin)

Eur J Med Chem 143: 515-531 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.056
BindingDB Entry DOI: 10.7270/Q21V5HMQ
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123020
PNG
(CHEMBL3623209)
Show SMILES [H][C@@]12CC=C3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C)OC(=O)C[C@@]21[H] |r,t:3|
Show InChI InChI=1S/C20H30O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h4,12,14-17,21H,5-11H2,1-3H3/t12-,14?,15+,16-,17-,19+,20-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Rattus norvegicus)		BDBM50123022
PNG
(CHEMBL169251)
Show SMILES O=C1\C(CCc2ccccc12)=C/c1c[nH]cn1
Show InChI InChI=1S/C14H12N2O/c17-14-11(7-12-8-15-9-16-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6H2,(H,15,16)/b11-7-
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n/an/a 260n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of rat ovarian aromatase

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123021
PNG
(CHEMBL3623208)
Show SMILES [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@](C)([C@H]2CC#N)C(C)=O |r,t:4|
Show InChI InChI=1S/C20H27NO2/c1-13(22)19(2)10-7-17-16(18(19)8-11-21)5-4-14-12-15(23)6-9-20(14,17)3/h12,16-18H,4-10H2,1-3H3/t16-,17+,18+,19-,20+/m1/s1
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n/an/a 420n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))		BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 440n/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aromatase


(Homo sapiens (Human))		BDBM50123151
PNG
(CHEMBL3623223)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](CC=C)CC2=CC(=O)C=C[C@]12C |r,c:25,t:21|
Show InChI InChI=1S/C22H28O2/c1-4-5-14-12-15-13-16(23)8-10-21(15,2)18-9-11-22(3)17(20(14)18)6-7-19(22)24/h4,8,10,13-14,17-18,20H,1,5-7,9,11-12H2,2-3H3/t14-,17+,18+,20+,21+,22+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123030
PNG
(CHEMBL3623219)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)[C@H](CC)C[C@]12C |r,t:18|
Show InChI InChI=1S/C21H30O2/c1-4-13-12-21(3)14(11-18(13)22)5-6-15-16-7-8-19(23)20(16,2)10-9-17(15)21/h11,13,15-17H,4-10,12H2,1-3H3/t13-,15+,16+,17+,20+,21+/m1/s1
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n/an/a 480n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 500n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM10027
PNG
(5-[2-(1H-imidazol-1-yl)ethyl]-7,8-dihydroquinoline...)
Show SMILES C(Cn1ccnc1)C1=CCCc2ncccc12 |t:8|
Show InChI InChI=1S/C14H15N3/c1-3-12(6-9-17-10-8-15-11-17)13-4-2-7-16-14(13)5-1/h2-4,7-8,10-11H,1,5-6,9H2
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n/an/a 500n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123014
PNG
(CHEMBL3623215)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C(=O)c3[nH]ncc3C[C@]12C |r|
Show InChI InChI=1S/C20H28N2O2/c1-19-8-7-14-12(13(19)5-6-16(19)23)3-4-15-18(24)17-11(10-21-22-17)9-20(14,15)2/h10,12-16,23H,3-9H2,1-2H3,(H,21,22)/t12-,13-,14-,15-,16-,19-,20+/m0/s1
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n/an/a 510n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50407519
PNG
(CHEMBL5268979)
Show SMILES NCc1cnc[nH]1
Show InChI InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)
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n/an/a 670n/an/an/an/an/an/a


TBA

Assay Description
Functional H2 receptor antagonistic activity in vitro assay on the isolated spontaneously beating guinea-pig right atrium

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420295
PNG
(alpha-ketoamide inhibitor 13b | med.21724, Compoun...)
Show SMILES CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
Show InChI InChI=1S/C31H39N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-/m0/s1
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n/an/a 670n/an/an/an/an/an/a


TBA

Assay Description
pA2 value against histamine h4 receptor

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


(Homo sapiens (Human))		BDBM50123011
PNG
(CHEMBL3623218)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)[C@H](F)C[C@]12C |r,t:18|
Show InChI InChI=1S/C19H25FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15H,3-8,10H2,1-2H3/t12-,13-,14-,15+,18-,19-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50123013
PNG
(CHEMBL3623216)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C(=O)C(O)=C(C[C@]12C)C#N |r,c:23|
Show InChI InChI=1S/C20H27NO3/c1-19-8-7-14-12(13(19)5-6-16(19)22)3-4-15-18(24)17(23)11(10-21)9-20(14,15)2/h12-16,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,16-,19-,20+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 1.20E+3n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50407516
PNG
(CHEMBL5280512)
Show SMILES Nc1nc(N)c2c(Sc3ccc(OC4CCOCC4)cc3)cccc2n1
Show InChI InChI=1S/C19H20N4O2S/c20-18-17-15(22-19(21)23-18)2-1-3-16(17)26-14-6-4-12(5-7-14)25-13-8-10-24-11-9-13/h1-7,13H,8-11H2,(H4,20,21,22,23)
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n/an/a 1.55E+3n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50431275
PNG
(CARMOFUR | Carm-ofur | Mifurol | med.21724, Compou...)
Show SMILES CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
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n/an/a 1.82E+3n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420293
PNG
(alpha-ketoamide inhibitor 13a)
Show SMILES CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
Show InChI InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,15,18-20,22-23H,4-6,8-9,11-14,16-17H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-/m0/s1
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n/an/a 2.39E+3n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea pig ileum

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


(Homo sapiens (Human))		BDBM50123027
PNG
(CHEMBL3623212)
Show SMILES [H][C@@]12C\C(=C/c3ccc(OCCCn4ccnc4)c(OC)c3)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,t:37|
Show InChI InChI=1S/C33H44N2O4/c1-32-11-9-25(36)20-24(32)6-7-26-27(32)10-12-33(2)28(26)19-23(31(33)37)17-22-5-8-29(30(18-22)38-3)39-16-4-14-35-15-13-34-21-35/h5-6,8,13,15,17-18,21,25-28,31,36-37H,4,7,9-12,14,16,19-20H2,1-3H3/b23-17+/t25-,26+,27-,28-,31-,32-,33-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of human placental aromatase assessed as conversion of 3H2O from [1beta,2beta-3H] testosterone after 20 mins by scintillation spectrometer...

Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM7781
PNG
(4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione ...)
Show SMILES Cn1sc(=O)n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum

Citation and Details
More data for this
Ligand-Target Pair
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