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Compile Data Set for Download or QSAR

Found 389 hits with Last Name = 'wagner' and Initial = 'c'   
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
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50130312
PNG
(4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylm...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(O)=O)C(O)=O
Show InChI InChI=1S/C52H68N18O8/c1-69(29-33-27-59-45-41(61-33)43(53)65-51(55)67-45)35-17-13-31(14-18-35)47(73)63-37(49(75)76)21-23-39(71)57-25-11-9-7-5-3-4-6-8-10-12-26-58-40(72)24-22-38(50(77)78)64-48(74)32-15-19-36(20-16-32)70(2)30-34-28-60-46-42(62-34)44(54)66-52(56)68-46/h13-20,27-28,37-38H,3-12,21-26,29-30H2,1-2H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)
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0.0180n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50130313
PNG
(2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-ami...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)
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0.0330n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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0.0420n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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0.0600n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for murine Wild-type dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236864
PNG
(CHEMBL4096473)
Show SMILES [H][C@]12CCC[C@H](N(C)C)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.160n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Inhibition of high affinity uptake of [3H]DA using rat nerve endings obtained from brain regions enriched in DAT.


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.190n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50130757
PNG
(CHEMBL3634516)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/s2
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0.25n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236870
PNG
(CHEMBL4064380)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(c(Cl)c1)C(F)(F)F |r|
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0.270n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236878
PNG
(CHEMBL4084350)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2S(C)(=O)=O)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.310n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236871
PNG
(CHEMBL4069231)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.350n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236886
PNG
(CHEMBL4099849)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2CC(=O)OCC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.430n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236865
PNG
(CHEMBL4095192)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.450n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236874
PNG
(CHEMBL4072961)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](F)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(F)c(Cl)c1 |r|
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0.560n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from Norepinephrine transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236875
PNG
(CHEMBL4074031)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2S(C)(=O)=O)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.630n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by measuring inhibiting the binding of [3H]citalopram to Serotonin transporter in rat brain tissue


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236868
PNG
(CHEMBL4091184)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)cc1 |r|
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0.650n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236872
PNG
(CHEMBL4072972)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2CC(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.700n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM18268
PNG
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)
Show SMILES COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
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0.810n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for F31A/F34A murine dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236866
PNG
(CHEMBL4061582)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(F)c(Cl)c1 |r|
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0.820n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236879
PNG
(CHEMBL4069149)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)c(F)c1 |r|
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0.820n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236881
PNG
(CHEMBL4094571)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2S(=O)(=O)N(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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0.950n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236882
PNG
(CHEMBL4096405)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2S(=O)(=O)Cc1ccon1)C(=O)Cc1ccc(Cl)cc1 |r|
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0.980n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236876
PNG
(CHEMBL4070248)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(F)c(F)c1 |r|
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1.20n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by measuring the inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat brain tissue


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant S108 N plasmodium falciparum i dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236873
PNG
(CHEMBL4099840)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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1.30n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from serotonin transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236877
PNG
(CHEMBL4064388)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2CC(=O)OC(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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1.40n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236883
PNG
(CHEMBL4092106)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)C(=O)NC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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1.5n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236869
PNG
(CHEMBL4092100)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1cccc(Cl)c1 |r|
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1.70n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]NE from Norepinephrine transporter of rat brain


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236884
PNG
(CHEMBL4060558)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2S(C)(=O)=O)C(=O)Cc1ccc(F)c(Cl)c1 |r|
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1.70n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236867
PNG
(CHEMBL4083401)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(F)c1 |r|
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1.80n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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2n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for plasmodium falciparum dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236885
PNG
(CHEMBL4088788)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2S(C)(=O)=O)C(=O)Cc1ccc(Cl)c(F)c1 |r|
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2.10n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM54795
PNG
((4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50236880
PNG
(CHEMBL4102311)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)NC(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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2.5n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Almond


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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5.20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46N Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Zinc finger protein 664


(Cavia porcellus)
BDBM50001028
PNG
((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...)
Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Zinc finger protein 664


(Cavia porcellus)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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6.60n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM54795
PNG
((4R,4aS,7aR,12bS)-3-allyl-4a,9-dihydroxy-2,4,5,6,7...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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7.30n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxetine to Norepinephrine transporter in rat brain tissue


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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10n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Dissociation rate constant of compound for mutant T46A Escherichia coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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20n/an/an/an/an/an/an/an/a



Pennsylvania State University

Curated by ChEMBL


Assay Description
Inhibitor constant of compound for mutant T46S E. coli dihydrofolate reductase


J Med Chem 35: 2912-5 (1992)


BindingDB Entry DOI: 10.7270/Q20Z728B
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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21n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(GUINEA PIG)
BDBM50236881
PNG
(CHEMBL4094571)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2S(=O)(=O)N(C)C)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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21n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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25.9n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound for F31A/F34A murine dihydrofolate reductase (DHFR)


J Med Chem 46: 2816-8 (2003)


Article DOI: 10.1021/jm034057i
BindingDB Entry DOI: 10.7270/Q2JS9PTZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mu-type opioid receptor


(GUINEA PIG)
BDBM50130757
PNG
(CHEMBL3634516)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21+/s2
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43n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL


Assay Description
Inhibitory activity towards Alpha-mannosidase from Almond


J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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81n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50236878
PNG
(CHEMBL4084350)
Show SMILES [H][C@]12CCC[C@H](N3CCCC3)[C@@]1([H])N(CCN2S(C)(=O)=O)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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91n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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161n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50236865
PNG
(CHEMBL4095192)
Show SMILES [H][C@]12CCC[C@H](N3CC[C@H](O)C3)[C@@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
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184n/an/an/an/an/an/an/an/a



Dr. August Wolff GmbH& Co. KG Arzneimittel

Curated by ChEMBL




J Med Chem 60: 2526-2551 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01868
BindingDB Entry DOI: 10.7270/Q20C4Z1Z
More data for this
Ligand-Target Pair
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