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Compile Data Set for Download or QSAR

Found 612 hits with Last Name = 'tang' and Initial = 'g'   
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
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
More data for this
Ligand-Target Pair
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
More data for this
Ligand-Target Pair
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
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
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
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
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
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
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bak from human Bcl-xL by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
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
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
PDB

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11n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Bcl2 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50196034
PNG
(CHEMBL410802 | QEDIIRNIARHLAQVGDSMDR)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:27.27,129.129,35.39,70.70,104.105,143.143,8.12,2.2,118.118,86.85,wD:31.31,75.74,59.59,63.63,43.48,137.137,16.23,109.109,52.52,4.4,159.159,151.151,96.96,(58.76,-35.75,;58.76,-37.29,;57.42,-38.06,;56.09,-37.29,;57.42,-39.6,;58.76,-40.37,;60.09,-39.6,;60.09,-38.06,;61.42,-40.37,;61.42,-41.91,;60.09,-42.68,;60.09,-44.22,;58.76,-41.91,;62.76,-39.6,;64.09,-40.37,;64.09,-41.91,;65.43,-39.6,;65.43,-38.06,;66.76,-37.29,;66.76,-35.75,;68.09,-34.98,;68.09,-33.44,;69.43,-32.67,;66.76,-32.67,;66.76,-40.37,;68.09,-39.6,;68.09,-38.06,;69.43,-40.37,;70.76,-39.6,;72.09,-40.37,;72.09,-41.91,;73.43,-39.6,;74.76,-40.37,;76.09,-39.6,;76.09,-38.06,;77.43,-40.37,;77.43,-41.91,;76.09,-42.68,;74.76,-41.91,;76.09,-44.22,;78.76,-39.6,;80.1,-40.37,;80.1,-41.91,;81.43,-39.6,;81.43,-38.06,;80.1,-37.29,;80.1,-35.75,;78.76,-34.98,;81.43,-34.98,;82.76,-40.37,;84.1,-39.6,;84.1,-38.06,;85.43,-40.37,;85.43,-41.91,;86.76,-39.6,;88.1,-40.37,;89.43,-39.6,;90.77,-40.37,;89.43,-38.06,;73.43,-38.06,;74.76,-37.29,;72.09,-37.29,;72.09,-35.75,;69.43,-41.91,;68.09,-42.68,;70.76,-42.68,;70.76,-44.22,;56.09,-40.37,;56.09,-41.91,;54.76,-39.6,;53.42,-40.37,;53.42,-41.91,;52.09,-39.6,;52.09,-38.06,;50.75,-40.37,;49.42,-39.6,;49.42,-38.06,;48.09,-37.29,;46.75,-38.06,;45.42,-37.29,;45.42,-35.75,;46.75,-34.98,;44.09,-34.98,;48.09,-40.37,;48.99,-41.62,;46.75,-39.6,;45.42,-40.37,;45.42,-41.91,;46.75,-42.68,;46.91,-44.21,;48.42,-44.53,;49.19,-43.2,;48.16,-42.05,;44.09,-39.6,;44.09,-38.06,;42.75,-40.37,;41.42,-39.6,;41.42,-38.06,;40.09,-37.29,;38.75,-38.06,;40.09,-35.75,;40.09,-40.37,;40.09,-41.91,;38.75,-39.6,;37.42,-40.37,;37.42,-41.91,;36.08,-39.6,;36.08,-38.06,;34.75,-40.37,;33.42,-39.6,;33.42,-38.06,;32.08,-37.29,;32.08,-35.75,;30.75,-34.98,;33.42,-34.98,;32.08,-40.37,;32.08,-41.91,;30.75,-39.6,;29.42,-40.37,;29.42,-41.91,;28.08,-42.68,;30.75,-42.68,;28.08,-39.6,;28.08,-38.06,;26.75,-40.37,;25.41,-39.6,;24.08,-40.37,;24.08,-41.91,;22.75,-39.6,;21.41,-40.37,;21.41,-41.91,;20.08,-42.68,;20.08,-44.22,;18.75,-41.91,;20.08,-39.6,;20.08,-38.06,;18.75,-40.37,;17.41,-39.6,;17.41,-38.06,;16.08,-37.29,;16.08,-40.37,;16.08,-41.91,;14.75,-39.6,;13.41,-40.37,;13.41,-41.91,;12.08,-42.68,;12.08,-44.22,;10.74,-44.99,;12.08,-39.6,;12.08,-38.06,;10.74,-40.37,;9.41,-39.6,;9.41,-38.06,;8.08,-37.29,;8.08,-35.75,;6.74,-38.06,;8.08,-40.37,;8.08,-41.91,;6.74,-39.6,;5.41,-40.37,;4.08,-39.6,;2.74,-40.37,;1.41,-39.6,;.08,-40.37,;-1.26,-39.6,;-2.59,-40.37,;-1.26,-38.06,;5.41,-41.91,;4.08,-42.68,;6.74,-42.68,)|
Show InChI InChI=1S/C100H169N35O34S/c1-14-46(8)75(133-90(161)61(36-68(104)139)128-82(153)54(21-18-31-113-99(107)108)124-95(166)76(47(9)15-2)135-96(167)77(48(10)16-3)134-91(162)64(39-73(147)148)130-83(154)56(25-28-70(141)142)122-80(151)52(101)23-26-66(102)137)94(165)118-50(12)79(150)120-53(20-17-30-112-98(105)106)81(152)127-60(35-51-40-111-43-116-51)87(158)126-59(34-44(4)5)86(157)117-49(11)78(149)121-55(24-27-67(103)138)85(156)132-74(45(6)7)93(164)115-41-69(140)119-62(37-71(143)144)88(159)131-65(42-136)92(163)123-57(29-33-170-13)84(155)129-63(38-72(145)146)89(160)125-58(97(168)169)22-19-32-114-100(109)110/h40,43-50,52-65,74-77,136H,14-39,41-42,101H2,1-13H3,(H2,102,137)(H2,103,138)(H2,104,139)(H,111,116)(H,115,164)(H,117,157)(H,118,165)(H,119,140)(H,120,150)(H,121,149)(H,122,151)(H,123,163)(H,124,166)(H,125,160)(H,126,158)(H,127,152)(H,128,153)(H,129,155)(H,130,154)(H,131,159)(H,132,156)(H,133,161)(H,134,162)(H,135,167)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,168,169)(H4,105,106,112)(H4,107,108,113)(H4,109,110,114)/t46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Mcl1 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50214871
PNG
(1,4-bis(5,6,7-trihydroxy-8-isobutyl-2-methyl-4-oxo...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
Show InChI InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
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17n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50214871
PNG
(1,4-bis(5,6,7-trihydroxy-8-isobutyl-2-methyl-4-oxo...)
Show SMILES CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccc(cc1)-c1c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c1=O)c2=O
Show InChI InChI=1S/C34H34O10/c1-13(2)11-19-25(35)31(41)29(39)23-27(37)21(15(5)43-33(19)23)17-7-9-18(10-8-17)22-16(6)44-34-20(12-14(3)4)26(36)32(42)30(40)24(34)28(22)38/h7-10,13-14,35-36,39-42H,11-12H2,1-6H3
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18n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
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
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371611
PNG
(CHEMBL258819)
Show SMILES Oc1c(O)c(cc(C(=O)c2ccc(Oc3ccccc3)cc2)c1O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C27H17NO6S/c29-22(15-10-12-17(13-11-15)34-16-6-2-1-3-7-16)18-14-19(24(31)26(33)23(18)30)25(32)27-28-20-8-4-5-9-21(20)35-27/h1-14,30-31,33H
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37n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Mcl-1 protein by fluorescence polarization assay


J Med Chem 51: 717-20 (2008)


Article DOI: 10.1021/jm701358v
BindingDB Entry DOI: 10.7270/Q2JD4XNX
More data for this
Ligand-Target Pair
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
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
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50208819
PNG
(2-{2,3,4-trihydroxy-5-[methyl-(3-phenylpropyl)sulf...)
Show SMILES CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(cc3C2)S(=O)(=O)NCCc2ccccc2)c(O)c(O)c1O
Show InChI InChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3
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110n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid BH3 peptide from human recombinant Bcl2 by FP-based binding assay


J Med Chem 50: 1723-6 (2007)


Article DOI: 10.1021/jm061400l
BindingDB Entry DOI: 10.7270/Q2NV9HXV
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50371612
PNG
(CHEMBL259034)
Show SMILES Oc1c(O)c(cc(C(=O)c2cccc3ccccc23)c1O)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C30H20O6/c31-26(19-13-15-21(16-14-19)36-20-9-2-1-3-10-20)24-17-25(29(34)30(35)28(24)33)27(32)23-12-6-8-18-7-4-5-11-22(18)23/h1-17,33-35H
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Mcl-1 protein by fluorescence polarization assay


J Med Chem 51: 717-20 (2008)


Article DOI: 10.1021/jm701358v
BindingDB Entry DOI: 10.7270/Q2JD4XNX
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50208819
PNG
(2-{2,3,4-trihydroxy-5-[methyl-(3-phenylpropyl)sulf...)
Show SMILES CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(cc3C2)S(=O)(=O)NCCc2ccccc2)c(O)c(O)c1O
Show InChI InChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3
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150n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid BH3 peptide from human Mcl1 by FP-based binding assay


J Med Chem 50: 1723-6 (2007)


Article DOI: 10.1021/jm061400l
BindingDB Entry DOI: 10.7270/Q2NV9HXV
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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170n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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180n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Mcl1 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
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
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(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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217n/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
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50196032
PNG
((N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-tri...)
Show SMILES CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
Show InChI InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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260n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Mcl1 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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280n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization assay


J Med Chem 50: 3163-6 (2007)


Article DOI: 10.1021/jm070383c
BindingDB Entry DOI: 10.7270/Q2NZ87BK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50196032
PNG
((N-[(2-tert-butylbenzenesulfonyl)phenyl]-2,3,4-tri...)
Show SMILES CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(cc2)S(=O)(=O)c2ccccc2C(C)(C)C)c(O)c(O)c1O
Show InChI InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)
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antibodypedia
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290n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of FAM-Bid from human Bcl2 by FP assay


J Med Chem 49: 6139-42 (2006)


Article DOI: 10.1021/jm060460o
BindingDB Entry DOI: 10.7270/Q24M946T
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(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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308n/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
More data for this
Ligand-Target Pair
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