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PubMed code 15771445

Compile data set for download or QSAR
Found 22 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
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.560n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 283 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 2.70n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]-ORG2058 at human progesterone receptor at 278 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 2.60n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 293K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 4.60n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 308 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.740n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant value of the radiolabeled compound against the androgen receptor 293 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM15336
PNG
(1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-...)
Show SMILES CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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n/an/an/a 5.90E+3n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant against Adenosine A1 receptor


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.610n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 273 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 4.10n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 303 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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n/an/an/a 1.20E+4n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant against Adenosine A1 receptor


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 3.30n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 273 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.680n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 288 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/a 8.60n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant against Adenosine A1 receptor


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 2.5n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]-ORG2058 at human progesterone receptor at 283 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 298 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/an/a 4.50E+4n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant against Adenosine A1 receptor


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 5.40n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]-ORG2058 at human progesterone receptor at 310K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50422735
PNG
(CHEMBL2311103 | ORG-2058)
Show SMILES CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CO |t:8|
Show InChI InChI=1S/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1
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n/an/an/a 2.30n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]ORG2058 at human progesterone receptor at 288 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.21n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 303 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 0.520n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 278 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.51n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 308 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/an/a 1.95n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 310K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))
BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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PubMed
n/an/an/a 0.990n/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Dissociation constant for [3H]R-1881 binding to human androgen receptor at 298 K


J Med Chem 48: 2026-35 (2005)


Article DOI: 10.1021/jm040842z
BindingDB Entry DOI: 10.7270/Q2J67HQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%