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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'vaidergorn' and Initial = 'mm'   
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
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50155773
PNG
(CHEMBL3781751 | US9469597, 5)
Show SMILES [H][C@@]1(CC[C@H](N)CC1)N[C@@H]1C[C@H]1c1ccccc1 |r,wU:9.9,wD:11.13,4.4,1.0,(-4.65,6.17,;-4.67,5.14,;-4.65,3.62,;-5.99,2.87,;-7.32,3.66,;-8.39,3.05,;-7.3,5.2,;-5.95,5.95,;-3.34,4.36,;-3.36,2.83,;-4.13,1.49,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/m0/s1
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18n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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59n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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6.00E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a


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Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 10n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 13n/an/an/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor alpha/beta


(Mus musculus (mouse))
BDBM50608069
PNG
(CHEMBL5285272)
Show SMILES COc1ccc(CCc2nc3ccc(cc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r|
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n/an/a 21n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50396483
PNG
(PLX-4032 | RG 7204 | Ro 5185426 | US10570155, Vemu...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(Cl)cc2)c1F
Show InChI InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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n/an/a 160n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase NSD3


(Homo sapiens (Human))
BDBM50608080
PNG
(CHEMBL5277519)
Show SMILES Cc1ccc2c(ccnc2c1)-c1c(ncn1C)-c1c(C)cc(CN)cc1C |(-2.76,-5.83,;-2.37,-4.34,;-3.46,-3.27,;-3.08,-1.78,;-1.59,-1.37,;-1.19,.12,;.3,.52,;1.39,-.57,;.99,-2.05,;-.49,-2.45,;-.88,-3.94,;-2.27,1.21,;-2.11,2.74,;-3.52,3.37,;-4.55,2.23,;-3.78,.89,;-4.55,-.44,;-.78,3.51,;.56,2.75,;.56,1.21,;1.88,3.52,;1.88,5.06,;3.22,5.83,;4.55,5.06,;.55,5.83,;-.78,5.06,;-2.11,5.83,)|
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More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50608074
PNG
(CHEMBL5269002)
Show SMILES CCC1=C(C)NC2=C(C#N)C(C)=CC2C1=O |c:2,6,11|
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n/an/a 238n/an/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50608069
PNG
(CHEMBL5285272)
Show SMILES COc1ccc(CCc2nc3ccc(cc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl |r|
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n/an/a 850n/an/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50353588
PNG
(CHEMBL1828978)
Show SMILES CN1Cc2cc(ccc2NC1=O)-c1c(C)noc1C
Show InChI InChI=1S/C14H15N3O2/c1-8-13(9(2)19-16-8)10-4-5-12-11(6-10)7-17(3)14(18)15-12/h4-6H,7H2,1-3H3,(H,15,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50398244
PNG
(CHEMBL609728)
Show SMILES Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50353588
PNG
(CHEMBL1828978)
Show SMILES CN1Cc2cc(ccc2NC1=O)-c1c(C)noc1C
Show InChI InChI=1S/C14H15N3O2/c1-8-13(9(2)19-16-8)10-4-5-12-11(6-10)7-17(3)14(18)15-12/h4-6H,7H2,1-3H3,(H,15,18)
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n/an/a 7.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50608075
PNG
(CHEMBL5276207)
Show SMILES O=C(Nc1nc2ccccc2s1)c1cccc(CN[C@H]2CCN(Cc3ccccc3)C2)c1 |r|
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n/an/a 1.84E+4n/an/an/an/an/an/a


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Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-36 specific


(Homo sapiens (Human))
BDBM50608077
PNG
(CHEMBL5270736)
Show SMILES CC1CN1c1cc(O)c2nc(N)sc2c1
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n/an/a 1.40E+6n/an/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50353587
PNG
(CHEMBL12543)
Show SMILES CN1CCCC1=O
Show InChI InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
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n/an/a 6.00E+6n/an/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50353587
PNG
(CHEMBL12543)
Show SMILES CN1CCCC1=O
Show InChI InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
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n/an/a 9.00E+6n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-36 specific


(Homo sapiens (Human))
BDBM50608076
PNG
(CHEMBL5281547)
Show SMILES Nc1nc2c(O)cc(Br)cc2s1
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n/an/a 6.60E+7n/an/an/an/an/an/a


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Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468872
PNG
(US10807959, Example B5)
Show SMILES CC(NC(=O)c1cccc(CNC2=NCCN2)c1)c1cccc(Cl)c1 |t:12|
Show InChI InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)
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n/an/an/a 22n/an/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM50608083
PNG
(CHEMBL5205374)
Show SMILES Clc1ccc(OCCCNC2=NCCN2)c(Cl)c1 |t:10|
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n/an/an/a 6.60E+4n/an/an/an/an/a


TBA



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Ligand-Target Pair
Histone-lysine N-methyltransferase NSD3


(Homo sapiens (Human))
BDBM50608082
PNG
(CHEMBL5265919)
Show SMILES Cn1cnc(c1-c1ccncc1)-c1ccccc1
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n/an/an/a 1.60E+5n/an/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase NSD3


(Homo sapiens (Human))
BDBM50608081
PNG
(CHEMBL5270364)
Show SMILES Cc1cc(=O)n(nc1-c1ccccc1)C1CCNCC1
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n/an/an/a 7.31E+5n/an/an/an/an/a


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase NSD3


(Homo sapiens (Human))
BDBM50608080
PNG
(CHEMBL5277519)
Show SMILES Cc1ccc2c(ccnc2c1)-c1c(ncn1C)-c1c(C)cc(CN)cc1C |(-2.76,-5.83,;-2.37,-4.34,;-3.46,-3.27,;-3.08,-1.78,;-1.59,-1.37,;-1.19,.12,;.3,.52,;1.39,-.57,;.99,-2.05,;-.49,-2.45,;-.88,-3.94,;-2.27,1.21,;-2.11,2.74,;-3.52,3.37,;-4.55,2.23,;-3.78,.89,;-4.55,-.44,;-.78,3.51,;.56,2.75,;.56,1.21,;1.88,3.52,;1.88,5.06,;3.22,5.83,;4.55,5.06,;.55,5.83,;-.78,5.06,;-2.11,5.83,)|
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n/an/an/a 1.66E+5n/an/an/an/an/a


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Ligand-Target Pair
Histone-lysine N-methyltransferase NSD3


(Homo sapiens (Human))
BDBM50555100
PNG
(CHEMBL4749457)
Show SMILES Cc1noc(C)c1-c1[nH]ncc1-c1ccncc1 |(19.1,-12.78,;17.77,-13.55,;16.37,-12.93,;15.34,-14.08,;16.11,-15.41,;15.49,-16.82,;17.62,-15.08,;18.78,-16.11,;20.28,-15.78,;21.06,-17.11,;20.03,-18.26,;18.62,-17.64,;17.29,-18.42,;15.96,-17.65,;14.63,-18.42,;14.62,-19.97,;15.96,-20.74,;17.3,-19.97,)|
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n/an/an/a 3.00E+5n/an/an/an/an/a


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Ligand-Target Pair
E3 ubiquitin-protein ligase UHRF1


(Homo sapiens (Human))
BDBM50608079
PNG
(CHEMBL5286019)
Show SMILES Cc1ccnc(C)c1
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n/an/an/an/a 2.90E+4n/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase UHRF1


(Homo sapiens (Human))
BDBM50608078
PNG
(CHEMBL1876546)
Show SMILES Cc1cc(C)c2CCCNc2n1
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n/an/an/an/a 4.50E+4n/an/an/an/a


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Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-36 specific


(Homo sapiens (Human))
BDBM50608076
PNG
(CHEMBL5281547)
Show SMILES Nc1nc2c(O)cc(Br)cc2s1
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n/an/an/a 1.00E+7n/an/an/an/an/a


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More data for this
Ligand-Target Pair
WD repeat-containing protein 5


(Homo sapiens (Human))
BDBM468882
PNG
(US10807959, Example B15)
Show SMILES COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1 |t:17|
Show InChI InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
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n/an/an/a 1.30n/an/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50157607
PNG
(CHEMBL3753082 | US11773085, Compound B24)
Show SMILES CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1 |r|
Show InChI InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
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n/an/an/a 909n/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50608072
PNG
(CHEMBL5267719)
Show SMILES Cc1cc(=O)n(C)c2cc(ccc12)N1CCCCC1=O
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n/an/an/a 612n/an/an/an/an/a


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Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50157646
PNG
(CHEMBL216146)
Show SMILES Cn1c2ccccc2ccc1=O
Show InChI InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
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More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50157607
PNG
(CHEMBL3753082 | US11773085, Compound B24)
Show SMILES CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c1ccc(Cl)cc1)c1ccc2c(C)cc(=O)n(C)c2c1 |r|
Show InChI InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
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Ligand-Target Pair
3D
3D Structure (crystal)
ATPase family AAA domain-containing protein 2


(Homo sapiens (Human))
BDBM50608071
PNG
(CHEMBL5279678)
Show SMILES Cn1cc2NC(=O)C(C)(C)c2cc1=O
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n/an/an/a 2.40E+6n/an/an/an/an/a


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Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50608070
PNG
(CHEMBL5273240)
Show SMILES C[C@H](c1ccccn1)n1cc(-c2ccc(cc2)C(O)=O)c2nc(ccc12)-c1c(C)noc1C |r|
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n/an/an/a 5.90n/an/an/an/an/a


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More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50608070
PNG
(CHEMBL5273240)
Show SMILES C[C@H](c1ccccn1)n1cc(-c2ccc(cc2)C(O)=O)c2nc(ccc12)-c1c(C)noc1C |r|
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Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50380664
PNG
(CHEMBL2017287)
Show SMILES COc1cc2c3n(C(C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |(-7.28,-41.44,;-7.28,-42.98,;-5.94,-43.75,;-4.62,-42.98,;-3.28,-43.74,;-1.95,-42.97,;-1.65,-41.47,;-2.42,-40.14,;-3.96,-40.14,;-1.65,-38.8,;-.11,-38.81,;.66,-37.48,;-.11,-36.14,;-1.66,-36.14,;-2.42,-37.48,;-.13,-41.29,;.63,-39.95,;.51,-42.69,;-.62,-43.72,;-.61,-45.28,;-1.94,-46.05,;-3.28,-45.29,;-4.61,-46.07,;-5.95,-45.29,;-7.28,-46.06,;-7.32,-47.61,;-6.09,-48.54,;-8.79,-48.05,;-9.67,-46.79,;-8.74,-45.56,;-9.19,-44.09,)|
Show InChI InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)
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Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50380664
PNG
(CHEMBL2017287)
Show SMILES COc1cc2c3n(C(C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |(-7.28,-41.44,;-7.28,-42.98,;-5.94,-43.75,;-4.62,-42.98,;-3.28,-43.74,;-1.95,-42.97,;-1.65,-41.47,;-2.42,-40.14,;-3.96,-40.14,;-1.65,-38.8,;-.11,-38.81,;.66,-37.48,;-.11,-36.14,;-1.66,-36.14,;-2.42,-37.48,;-.13,-41.29,;.63,-39.95,;.51,-42.69,;-.62,-43.72,;-.61,-45.28,;-1.94,-46.05,;-3.28,-45.29,;-4.61,-46.07,;-5.95,-45.29,;-7.28,-46.06,;-7.32,-47.61,;-6.09,-48.54,;-8.79,-48.05,;-9.67,-46.79,;-8.74,-45.56,;-9.19,-44.09,)|
Show InChI InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)
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More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50380664
PNG
(CHEMBL2017287)
Show SMILES COc1cc2c3n(C(C)c4ccccc4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |(-7.28,-41.44,;-7.28,-42.98,;-5.94,-43.75,;-4.62,-42.98,;-3.28,-43.74,;-1.95,-42.97,;-1.65,-41.47,;-2.42,-40.14,;-3.96,-40.14,;-1.65,-38.8,;-.11,-38.81,;.66,-37.48,;-.11,-36.14,;-1.66,-36.14,;-2.42,-37.48,;-.13,-41.29,;.63,-39.95,;.51,-42.69,;-.62,-43.72,;-.61,-45.28,;-1.94,-46.05,;-3.28,-45.29,;-4.61,-46.07,;-5.95,-45.29,;-7.28,-46.06,;-7.32,-47.61,;-6.09,-48.54,;-8.79,-48.05,;-9.67,-46.79,;-8.74,-45.56,;-9.19,-44.09,)|
Show InChI InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)
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Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50608073
PNG
(CHEMBL5280983)
Show SMILES CC(=O)CCCCn1c2CCNC(=O)c2c2ccccc12
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n/an/an/a 3.40E+3n/an/an/an/an/a


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Ligand-Target Pair