BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 52 hits from Beijing Institute of Pharmacology and Toxicology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 4.5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 expressed in CHO cells co-transfected with human APP with Swedish mutation assessed as amyloid beta1-40 secreti...


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 7.60n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055889
PNG
(CHEMBL3317913)
Show SMILES O=C(N1CCN(CC1)C(=O)c1cccs1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C23H20N4O3S2/c28-21-18-5-2-1-4-17(18)19(24-25-21)13-16-12-15(14-32-16)22(29)26-7-9-27(10-8-26)23(30)20-6-3-11-31-20/h1-6,11-12,14H,7-10,13H2,(H,25,28)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 proteolytic activity


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site by sAPP_NF cell based assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055890
PNG
(CHEMBL3317912)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc2OCOc2c1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H22N4O5S/c31-24-20-4-2-1-3-19(20)21(27-28-24)13-18-11-17(14-36-18)26(33)30-9-7-29(8-10-30)25(32)16-5-6-22-23(12-16)35-15-34-22/h1-6,11-12,14H,7-10,13,15H2,(H,28,31)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055887
PNG
(CHEMBL3317917)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccccn1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H21N5O3S/c30-22-19-6-2-1-5-18(19)21(26-27-22)14-17-13-16(15-33-17)23(31)28-9-11-29(12-10-28)24(32)20-7-3-4-8-25-20/h1-8,13,15H,9-12,14H2,(H,27,30)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055891
PNG
(CHEMBL3317909)
Show SMILES Brc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C25H21BrN4O3S/c26-18-7-5-16(6-8-18)24(32)29-9-11-30(12-10-29)25(33)17-13-19(34-15-17)14-22-20-3-1-2-4-21(20)23(31)28-27-22/h1-8,13,15H,9-12,14H2,(H,28,31)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 72n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055884
PNG
(CHEMBL3317900)
Show SMILES CCC(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C21H22N4O3S/c1-2-19(26)24-7-9-25(10-8-24)21(28)14-11-15(29-13-14)12-18-16-5-3-4-6-17(16)20(27)23-22-18/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,27)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 79n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055886
PNG
(CHEMBL3317906)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccc(cc1)C#N)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C26H21N5O3S/c27-15-17-5-7-18(8-6-17)25(33)30-9-11-31(12-10-30)26(34)19-13-20(35-16-19)14-23-21-3-1-2-4-22(21)24(32)29-28-23/h1-8,13,16H,9-12,14H2,(H,29,32)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 86n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055885
PNG
(CHEMBL3317902)
Show SMILES COc1ccc(CC(=O)N2CCN(CC2)C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)cc1
Show InChI InChI=1S/C27H26N4O4S/c1-35-20-8-6-18(7-9-20)14-25(32)30-10-12-31(13-11-30)27(34)19-15-21(36-17-19)16-24-22-4-2-3-5-23(22)26(33)29-28-24/h2-9,15,17H,10-14,16H2,1H3,(H,29,33)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055865
PNG
(CHEMBL3317897)
Show SMILES O=C(C1CC1)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C22H22N4O3S/c27-20-18-4-2-1-3-17(18)19(23-24-20)12-16-11-15(13-30-16)22(29)26-9-7-25(8-10-26)21(28)14-5-6-14/h1-4,11,13-14H,5-10,12H2,(H,24,27)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 105n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055888
PNG
(CHEMBL3317916)
Show SMILES O=C(N1CCN(CC1)C(=O)c1ccncc1)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H21N5O3S/c30-22-20-4-2-1-3-19(20)21(26-27-22)14-18-13-17(15-33-18)24(32)29-11-9-28(10-12-29)23(31)16-5-7-25-8-6-16/h1-8,13,15H,9-12,14H2,(H,27,30)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 108n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50055883
PNG
(CHEMBL3317899)
Show SMILES CC(=O)N1CCN(CC1)C(=O)c1csc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O3S/c1-13(25)23-6-8-24(9-7-23)20(27)14-10-15(28-12-14)11-18-16-4-2-3-5-17(16)19(26)22-21-18/h2-5,10,12H,6-9,11H2,1H3,(H,22,26)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 124n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Bioorg Med Chem Lett 24: 3739-43 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.001
BindingDB Entry DOI: 10.7270/Q2125VBB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 using Rh-EVNLDAEFK-Quencher as substrate


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364303
PNG
(CHEMBL1952315)
Show SMILES OCCN(CCO)c1ccc(NC(=O)c2cnc3cc(Cl)cc(Cl)c3c2O)cc1
Show InChI InChI=1S/C20H19Cl2N3O4/c21-12-9-16(22)18-17(10-12)23-11-15(19(18)28)20(29)24-13-1-3-14(4-2-13)25(5-7-26)6-8-27/h1-4,9-11,26-27H,5-8H2,(H,23,28)(H,24,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.27E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364304
PNG
(CHEMBL1952316)
Show SMILES CSc1ccc2c(O)c(cnc2c1)C(=O)Nc1ccc(cc1)N(CCO)CCO
Show InChI InChI=1S/C21H23N3O4S/c1-29-16-6-7-17-19(12-16)22-13-18(20(17)27)21(28)23-14-2-4-15(5-3-14)24(8-10-25)9-11-26/h2-7,12-13,25-26H,8-11H2,1H3,(H,22,27)(H,23,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.81E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50364305
PNG
(CHEMBL1952317)
Show SMILES CSc1cccc2c(O)c(cnc12)C(=O)Nc1ccc(cc1)N(CCO)CCO
Show InChI InChI=1S/C21H23N3O4S/c1-29-18-4-2-3-16-19(18)22-13-17(20(16)27)21(28)23-14-5-7-15(8-6-14)24(9-11-25)10-12-26/h2-8,13,25-26H,9-12H2,1H3,(H,22,27)(H,23,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.84E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325136
PNG
(CHEMBL1222668 | N-(4,5-diphenyl-1,3-selenazol-2-yl...)
Show SMILES Oc1ccc(cc1O)C(=O)Nc1nc(c([se]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N2O3Se/c25-17-12-11-16(13-18(17)26)21(27)24-22-23-19(14-7-3-1-4-8-14)20(28-22)15-9-5-2-6-10-15/h1-13,25-26H,(H,23,24,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325138
PNG
(CHEMBL1222737 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C20H20N2O5Se/c1-2-3-4-16-17(11-5-7-13(23)8-6-11)21-20(28-16)22-19(27)12-9-14(24)18(26)15(25)10-12/h5-10,23-26H,2-4H2,1H3,(H,21,22,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325128
PNG
(CHEMBL1222665 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C27H26N2O5Se/c1-31-20-12-10-18(11-13-20)24-23(14-17-8-6-5-7-9-17)35-27(28-24)29-26(30)19-15-21(32-2)25(34-4)22(16-19)33-3/h5-13,15-16H,14H2,1-4H3,(H,28,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325129
PNG
(CHEMBL1222667 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES CCCCCC(=O)Nc1nc(c(Cc2ccccc2)[se]1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O2Se/c1-2-3-5-10-20(26)23-22-24-21(17-11-13-18(25)14-12-17)19(27-22)15-16-8-6-4-7-9-16/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3,(H,23,24,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325137
PNG
(CHEMBL1222733 | N-(4,5-diphenyl-1,3-selenazol-2-yl...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)Nc1nc(c([se]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N2O4Se/c25-16-11-15(12-17(26)19(16)27)21(28)24-22-23-18(13-7-3-1-4-8-13)20(29-22)14-9-5-2-6-10-14/h1-12,25-27H,(H,23,24,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50325127
PNG
(CHEMBL1222598 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C26H24N2O4Se/c1-30-20-12-9-18(10-13-20)24-23(15-17-7-5-4-6-8-17)33-26(27-24)28-25(29)19-11-14-21(31-2)22(16-19)32-3/h4-14,16H,15H2,1-3H3,(H,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of CETP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325130
PNG
(CHEMBL1222504 | N-(5-ethyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCc1[se]c(NC(=O)c2cc(O)c(O)c(O)c2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C18H16N2O5Se/c1-2-14-15(9-3-5-11(21)6-4-9)19-18(26-14)20-17(25)10-7-12(22)16(24)13(23)8-10/h3-8,21-24H,2H2,1H3,(H,19,20,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325135
PNG
(CHEMBL1222666 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES Oc1ccc(cc1)-c1nc(NC(=O)c2cc(O)c(O)c(O)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C23H18N2O5Se/c26-16-8-6-14(7-9-16)20-19(10-13-4-2-1-3-5-13)31-23(24-20)25-22(30)15-11-17(27)21(29)18(28)12-15/h1-9,11-12,26-29H,10H2,(H,24,25,30)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325133
PNG
(CHEMBL1222599 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES Oc1ccc(cc1)-c1nc(NC(=O)c2ccc(O)c(O)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C23H18N2O4Se/c26-17-9-6-15(7-10-17)21-20(12-14-4-2-1-3-5-14)30-23(24-21)25-22(29)16-8-11-18(27)19(28)13-16/h1-11,13,26-28H,12H2,(H,24,25,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325132
PNG
(4-chloro-N-(5-ethyl-4-(4-hydroxyphenyl)-1,3-selena...)
Show SMILES CCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C18H15ClN2O2Se/c1-2-15-16(11-5-9-14(22)10-6-11)20-18(24-15)21-17(23)12-3-7-13(19)8-4-12/h3-10,22H,2H2,1H3,(H,20,21,23)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325129
PNG
(CHEMBL1222667 | N-(5-benzyl-4-(4-hydroxyphenyl)-1,...)
Show SMILES CCCCCC(=O)Nc1nc(c(Cc2ccccc2)[se]1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H24N2O2Se/c1-2-3-5-10-20(26)23-22-24-21(17-11-13-18(25)14-12-17)19(27-22)15-16-8-6-4-7-9-16/h4,6-9,11-14,25H,2-3,5,10,15H2,1H3,(H,23,24,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325140
PNG
(CHEMBL1222815 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C20H19ClN2O2Se/c1-2-3-4-17-18(13-7-11-16(24)12-8-13)22-20(26-17)23-19(25)14-5-9-15(21)10-6-14/h5-12,24H,2-4H2,1H3,(H,22,23,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325139
PNG
(CHEMBL1222814 | N-(5-butyl-4-(4-hydroxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(C)=O)nc1-c1ccc(O)cc1
Show InChI InChI=1S/C15H18N2O2Se/c1-3-4-5-13-14(11-6-8-12(19)9-7-11)17-15(20-13)16-10(2)18/h6-9,19H,3-5H2,1-2H3,(H,16,17,18)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325127
PNG
(CHEMBL1222598 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(OC)c(OC)c2)[se]c1Cc1ccccc1
Show InChI InChI=1S/C26H24N2O4Se/c1-30-20-12-9-18(10-13-20)24-23(15-17-7-5-4-6-8-17)33-26(27-24)28-25(29)19-11-14-21(31-2)22(16-19)32-3/h4-14,16H,15H2,1-3H3,(H,27,28,29)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325142
PNG
(CHEMBL1222817 | N-(5-butyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C23H26N2O4Se/c1-5-6-7-20-21(15-8-11-17(27-2)12-9-15)24-23(30-20)25-22(26)16-10-13-18(28-3)19(14-16)29-4/h8-14H,5-7H2,1-4H3,(H,24,25,26)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325134
PNG
(CHEMBL1222600 | N-(5-benzyl-4-(4-methoxyphenyl)-1,...)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)c2ccc(cc2)[N+]([O-])=O)[se]c1Cc1ccccc1
Show InChI InChI=1S/C24H19N3O4Se/c1-31-20-13-9-17(10-14-20)22-21(15-16-5-3-2-4-6-16)32-24(25-22)26-23(28)18-7-11-19(12-8-18)27(29)30/h2-14H,15H2,1H3,(H,25,26,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.50E+4n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325131
PNG
(CHEMBL1222505 | N-(5-ethyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCc1[se]c(NC(=O)c2ccc(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C21H22N2O4Se/c1-5-18-19(13-6-9-15(25-2)10-7-13)22-21(28-18)23-20(24)14-8-11-16(26-3)17(12-14)27-4/h6-12H,5H2,1-4H3,(H,22,23,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Phospholipid transfer protein


(Homo sapiens (Human))
BDBM50325141
PNG
(CHEMBL1222816 | N-(5-butyl-4-(4-methoxyphenyl)-1,3...)
Show SMILES CCCCc1[se]c(NC(=O)c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(OC)cc1
Show InChI InChI=1S/C24H28N2O5Se/c1-6-7-8-20-21(15-9-11-17(28-2)12-10-15)25-24(32-20)26-23(27)16-13-18(29-3)22(31-5)19(14-16)30-4/h9-14H,6-8H2,1-5H3,(H,25,26,27)
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+5n/an/an/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of PLTP


Bioorg Med Chem Lett 20: 5123-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.017
BindingDB Entry DOI: 10.7270/Q2K64J8P
More data for this
Ligand-Target Pair
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM50459313
PNG
(CHEMBL4206744)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
Show InChI InChI=1S/C222H392N54O64/c1-23-34-35-36-37-38-39-40-41-42-43-44-45-79-165(283)239-121-67-56-68-134(187(238)305)242-166(284)110-122-240-188(306)135(69-46-57-111-223)243-189(307)136(70-47-58-112-224)244-194(312)145(80-95-160(233)278)258-214(332)182(128(17)29-7)273-209(327)156(91-106-173(297)298)254-200(318)151(86-101-168(287)288)264-219(337)178(124(13)25-3)268-205(323)142(76-53-64-118-230)250-191(309)138(72-49-60-114-226)246-196(314)147(82-97-162(235)280)260-216(334)184(130(19)31-9)275-211(329)158(93-108-175(301)302)256-202(320)153(88-103-170(291)292)266-221(339)180(126(15)27-5)270-207(325)144(78-55-66-120-232)252-193(311)140(74-51-62-116-228)248-198(316)149(84-99-164(237)282)262-218(336)186(132(21)33-11)276-212(330)159(94-109-176(303)304)257-203(321)154(89-104-171(293)294)267-222(340)181(127(16)28-6)271-206(324)143(77-54-65-119-231)251-192(310)139(73-50-61-115-227)247-197(315)148(83-98-163(236)281)261-217(335)185(131(20)32-10)274-210(328)157(92-107-174(299)300)255-201(319)152(87-102-169(289)290)265-220(338)179(125(14)26-4)269-204(322)141(75-52-63-117-229)249-190(308)137(71-48-59-113-225)245-195(313)146(81-96-161(234)279)259-215(333)183(129(18)30-8)272-208(326)155(90-105-172(295)296)253-199(317)150(85-100-167(285)286)263-213(331)177(123(12)24-2)241-133(22)277/h123-132,134-159,177-186H,23-122,223-232H2,1-22H3,(H2,233,278)(H2,234,279)(H2,235,280)(H2,236,281)(H2,237,282)(H2,238,305)(H,239,283)(H,240,306)(H,241,277)(H,242,284)(H,243,307)(H,244,312)(H,245,313)(H,246,314)(H,247,315)(H,248,316)(H,249,308)(H,250,309)(H,251,310)(H,252,311)(H,253,317)(H,254,318)(H,255,319)(H,256,320)(H,257,321)(H,258,332)(H,259,333)(H,260,334)(H,261,335)(H,262,336)(H,263,331)(H,264,337)(H,265,338)(H,266,339)(H,267,340)(H,268,323)(H,269,322)(H,270,325)(H,271,324)(H,272,326)(H,273,327)(H,274,328)(H,275,329)(H,276,330)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)/t123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/an/a 1.02E+3n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of Ebola virus Sudan envelope glycoprotein-mediated cell entry in human HuH7 cells treated with 30 mins pre-treated pseudovirus/compopund ...


J Med Chem 61: 8734-8745 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463567
PNG
(CHEMBL4240318)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C107H163N29O25S3/c1-14-59(8)88-103(158)133-89(61(10)137)104(159)128-76(46-64-28-31-65-22-15-16-23-66(65)44-64)97(152)131-87(58(6)7)102(157)130-79(98(153)124-72(34-35-82(109)140)106(161)136-40-21-27-81(136)100(155)127-74(43-57(4)5)95(150)123-71(25-19-38-114-107(111)112)105(160)134(12)52-85(143)120-69(90(110)145)24-17-18-37-108)54-164-163-53-78(99(154)126-77(47-67-48-113-55-118-67)96(151)122-70(36-41-162-13)92(147)117-51-86(144)135-39-20-26-80(135)101(156)132-88)129-91(146)60(9)119-93(148)75(45-63-29-32-68(139)33-30-63)125-94(149)73(42-56(2)3)121-84(142)50-116-83(141)49-115-62(11)138/h15-16,22-23,28-33,44,48,55-61,69-81,87-89,137,139H,14,17-21,24-27,34-43,45-47,49-54,108H2,1-13H3,(H2,109,140)(H2,110,145)(H,113,118)(H,115,138)(H,116,141)(H,117,147)(H,119,148)(H,120,143)(H,121,142)(H,122,151)(H,123,150)(H,124,153)(H,125,149)(H,126,154)(H,127,155)(H,128,159)(H,129,146)(H,130,157)(H,131,152)(H,132,156)(H,133,158)(H4,111,112,114)/t59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 540n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463568
PNG
(CHEMBL4246983)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C103H160ClN29O25S3/c1-14-56(8)84-99(155)130-85(58(10)134)100(156)125-72(42-60-24-28-62(104)29-25-60)93(149)128-83(55(6)7)98(154)127-75(94(150)121-68(32-33-78(106)137)102(158)133-38-19-23-77(133)96(152)124-70(41-54(4)5)91(147)120-67(21-17-36-111-103(108)109)101(157)131(12)49-81(140)117-65(86(107)142)20-15-16-35-105)51-161-160-50-74(95(151)123-73(44-63-45-110-52-115-63)92(148)119-66(34-39-159-13)88(144)114-48-82(141)132-37-18-22-76(132)97(153)129-84)126-87(143)57(9)116-89(145)71(43-61-26-30-64(136)31-27-61)122-90(146)69(40-53(2)3)118-80(139)47-113-79(138)46-112-59(11)135/h24-31,45,52-58,65-77,83-85,134,136H,14-23,32-44,46-51,105H2,1-13H3,(H2,106,137)(H2,107,142)(H,110,115)(H,112,135)(H,113,138)(H,114,144)(H,116,145)(H,117,140)(H,118,139)(H,119,148)(H,120,147)(H,121,150)(H,122,146)(H,123,151)(H,124,152)(H,125,156)(H,126,143)(H,127,154)(H,128,149)(H,129,153)(H,130,155)(H4,108,109,111)/t56-,57-,58+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-,84-,85-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 240n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 43n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site assessed as amyloid EV40 secretion


Bioorg Med Chem Lett 22: 1408-14 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.034
BindingDB Entry DOI: 10.7270/Q24Q7VGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463570
PNG
(CHEMBL4243549)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C107H162N28O26S3/c1-14-59(8)88-103(157)132-89(61(10)136)104(158)127-76(46-65-25-19-24-64-23-15-16-26-68(64)65)97(151)130-87(58(6)7)102(156)129-79(98(152)123-72(35-36-82(109)139)106(160)135-41-22-30-81(135)100(154)126-74(44-57(4)5)95(149)122-71(28-20-39-113-107(111)161)105(159)133(12)52-85(142)119-69(90(110)144)27-17-18-38-108)54-164-163-53-78(99(153)125-77(47-66-48-112-55-117-66)96(150)121-70(37-42-162-13)92(146)116-51-86(143)134-40-21-29-80(134)101(155)131-88)128-91(145)60(9)118-93(147)75(45-63-31-33-67(138)34-32-63)124-94(148)73(43-56(2)3)120-84(141)50-115-83(140)49-114-62(11)137/h15-16,19,23-26,31-34,48,55-61,69-81,87-89,136,138H,14,17-18,20-22,27-30,35-47,49-54,108H2,1-13H3,(H2,109,139)(H2,110,144)(H,112,117)(H,114,137)(H,115,140)(H,116,146)(H,118,147)(H,119,142)(H,120,141)(H,121,150)(H,122,149)(H,123,152)(H,124,148)(H,125,153)(H,126,154)(H,127,158)(H,128,145)(H,129,156)(H,130,151)(H,131,155)(H,132,157)(H3,111,113,161)/t59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 31n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463571
PNG
(CHEMBL4244160)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C103H160FN29O25S3/c1-14-56(8)84-99(155)130-85(58(10)134)100(156)125-72(43-61-22-15-16-23-64(61)104)93(149)128-83(55(6)7)98(154)127-75(94(150)121-68(32-33-78(106)137)102(158)133-38-21-27-77(133)96(152)124-70(41-54(4)5)91(147)120-67(25-19-36-111-103(108)109)101(157)131(12)49-81(140)117-65(86(107)142)24-17-18-35-105)51-161-160-50-74(95(151)123-73(44-62-45-110-52-115-62)92(148)119-66(34-39-159-13)88(144)114-48-82(141)132-37-20-26-76(132)97(153)129-84)126-87(143)57(9)116-89(145)71(42-60-28-30-63(136)31-29-60)122-90(146)69(40-53(2)3)118-80(139)47-113-79(138)46-112-59(11)135/h15-16,22-23,28-31,45,52-58,65-77,83-85,134,136H,14,17-21,24-27,32-44,46-51,105H2,1-13H3,(H2,106,137)(H2,107,142)(H,110,115)(H,112,135)(H,113,138)(H,114,144)(H,116,145)(H,117,140)(H,118,139)(H,119,148)(H,120,147)(H,121,150)(H,122,146)(H,123,151)(H,124,152)(H,125,156)(H,126,143)(H,127,154)(H,128,149)(H,129,153)(H,130,155)(H4,108,109,111)/t56-,57-,58+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-,84-,85-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 540n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463572
PNG
(CHEMBL4244951)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C103H160BrN29O25S3/c1-14-56(8)84-99(155)130-85(58(10)134)100(156)125-72(42-60-24-28-62(104)29-25-60)93(149)128-83(55(6)7)98(154)127-75(94(150)121-68(32-33-78(106)137)102(158)133-38-19-23-77(133)96(152)124-70(41-54(4)5)91(147)120-67(21-17-36-111-103(108)109)101(157)131(12)49-81(140)117-65(86(107)142)20-15-16-35-105)51-161-160-50-74(95(151)123-73(44-63-45-110-52-115-63)92(148)119-66(34-39-159-13)88(144)114-48-82(141)132-37-18-22-76(132)97(153)129-84)126-87(143)57(9)116-89(145)71(43-61-26-30-64(136)31-27-61)122-90(146)69(40-53(2)3)118-80(139)47-113-79(138)46-112-59(11)135/h24-31,45,52-58,65-77,83-85,134,136H,14-23,32-44,46-51,105H2,1-13H3,(H2,106,137)(H2,107,142)(H,110,115)(H,112,135)(H,113,138)(H,114,144)(H,116,145)(H,117,140)(H,118,139)(H,119,148)(H,120,147)(H,121,150)(H,122,146)(H,123,151)(H,124,152)(H,125,156)(H,126,143)(H,127,154)(H,128,149)(H,129,153)(H,130,155)(H4,108,109,111)/t56-,57-,58+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,83-,84-,85-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 540n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463573
PNG
(CHEMBL4239773)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C106H163N29O25S3/c1-16-58(8)87-102(157)132-88(61(11)136)103(158)127-76(45-65-26-21-25-64-24-17-18-27-68(64)65)97(152)130-86(57(6)7)101(156)129-79(98(153)123-72(35-36-81(108)139)105(160)134(14)60(10)91(146)124-74(43-56(4)5)95(150)122-71(29-22-39-113-106(110)111)104(159)133(13)51-84(142)119-69(89(109)144)28-19-20-38-107)53-163-162-52-78(99(154)126-77(46-66-47-112-54-117-66)96(151)121-70(37-41-161-15)92(147)116-50-85(143)135-40-23-30-80(135)100(155)131-87)128-90(145)59(9)118-93(148)75(44-63-31-33-67(138)34-32-63)125-94(149)73(42-55(2)3)120-83(141)49-115-82(140)48-114-62(12)137/h17-18,21,24-27,31-34,47,54-61,69-80,86-88,136,138H,16,19-20,22-23,28-30,35-46,48-53,107H2,1-15H3,(H2,108,139)(H2,109,144)(H,112,117)(H,114,137)(H,115,140)(H,116,147)(H,118,148)(H,119,142)(H,120,141)(H,121,151)(H,122,150)(H,123,153)(H,124,146)(H,125,149)(H,126,154)(H,127,158)(H,128,145)(H,129,156)(H,130,152)(H,131,155)(H,132,157)(H4,110,111,113)/t58-,59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,86-,87-,88-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 12n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463574
PNG
(CHEMBL4239220)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C105H161N29O25S3/c1-15-58(8)87-101(156)131-88(60(10)135)102(157)126-75(44-64-25-20-24-63-23-16-17-26-67(63)64)96(151)130-86(57(6)7)100(155)128-78(97(152)122-71(34-35-80(107)138)104(159)134-39-22-29-79(134)99(154)125-73(42-56(4)5)94(149)121-70(28-21-38-112-105(109)110)103(158)133(13)51-83(141)118-68(89(108)144)27-18-19-37-106)53-162-161-52-77(98(153)124-76(45-65-46-111-54-116-65)95(150)120-69(36-40-160-14)91(146)115-49-85(143)132(12)50-84(142)129-87)127-90(145)59(9)117-92(147)74(43-62-30-32-66(137)33-31-62)123-93(148)72(41-55(2)3)119-82(140)48-114-81(139)47-113-61(11)136/h16-17,20,23-26,30-33,46,54-60,68-79,86-88,135,137H,15,18-19,21-22,27-29,34-45,47-53,106H2,1-14H3,(H2,107,138)(H2,108,144)(H,111,116)(H,113,136)(H,114,139)(H,115,146)(H,117,147)(H,118,141)(H,119,140)(H,120,150)(H,121,149)(H,122,152)(H,123,148)(H,124,153)(H,125,154)(H,126,157)(H,127,145)(H,128,155)(H,129,142)(H,130,151)(H,131,156)(H4,109,110,112)/t58-,59-,60+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 31n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
Erythropoietin receptor


(Homo sapiens (Human))
BDBM50463575
PNG
(CHEMBL4244759)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
Show InChI InChI=1/C107H163N29O25S3/c1-14-59(8)88-103(158)133-89(61(10)137)104(159)128-76(46-65-25-19-24-64-23-15-16-26-68(64)65)97(152)131-87(58(6)7)102(157)130-79(98(153)124-72(35-36-82(109)140)106(161)136-41-22-30-81(136)100(155)127-74(44-57(4)5)95(150)123-71(28-20-39-114-107(111)112)105(160)134(12)52-85(143)120-69(90(110)145)27-17-18-38-108)54-164-163-53-78(99(154)126-77(47-66-48-113-55-118-66)96(151)122-70(37-42-162-13)92(147)117-51-86(144)135-40-21-29-80(135)101(156)132-88)129-91(146)60(9)119-93(148)75(45-63-31-33-67(139)34-32-63)125-94(149)73(43-56(2)3)121-84(142)50-116-83(141)49-115-62(11)138/h15-16,19,23-26,31-34,48,55-61,69-81,87-89,137,139H,14,17-18,20-22,27-30,35-47,49-54,108H2,1-13H3,(H2,109,140)(H2,110,145)(H,113,118)(H,115,138)(H,116,141)(H,117,147)(H,119,148)(H,120,143)(H,121,142)(H,122,151)(H,123,150)(H,124,153)(H,125,149)(H,126,154)(H,127,155)(H,128,159)(H,129,146)(H,130,157)(H,131,152)(H,132,156)(H,133,158)(H4,111,112,114)/t59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/s2
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
UniChem
PubMed
n/an/an/an/a 11n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay


Bioorg Med Chem Lett 28: 3038-3041 (2018)

More data for this
Ligand-Target Pair
envelope glycoprotein


(Human immunodeficiency virus 1)
BDBM50459313
PNG
(CHEMBL4206744)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O
Show InChI InChI=1S/C222H392N54O64/c1-23-34-35-36-37-38-39-40-41-42-43-44-45-79-165(283)239-121-67-56-68-134(187(238)305)242-166(284)110-122-240-188(306)135(69-46-57-111-223)243-189(307)136(70-47-58-112-224)244-194(312)145(80-95-160(233)278)258-214(332)182(128(17)29-7)273-209(327)156(91-106-173(297)298)254-200(318)151(86-101-168(287)288)264-219(337)178(124(13)25-3)268-205(323)142(76-53-64-118-230)250-191(309)138(72-49-60-114-226)246-196(314)147(82-97-162(235)280)260-216(334)184(130(19)31-9)275-211(329)158(93-108-175(301)302)256-202(320)153(88-103-170(291)292)266-221(339)180(126(15)27-5)270-207(325)144(78-55-66-120-232)252-193(311)140(74-51-62-116-228)248-198(316)149(84-99-164(237)282)262-218(336)186(132(21)33-11)276-212(330)159(94-109-176(303)304)257-203(321)154(89-104-171(293)294)267-222(340)181(127(16)28-6)271-206(324)143(77-54-65-119-231)251-192(310)139(73-50-61-115-227)247-197(315)148(83-98-163(236)281)261-217(335)185(131(20)32-10)274-210(328)157(92-107-174(299)300)255-201(319)152(87-102-169(289)290)265-220(338)179(125(14)26-4)269-204(322)141(75-52-63-117-229)249-190(308)137(71-48-59-113-225)245-195(313)146(81-96-161(234)279)259-215(333)183(129(18)30-8)272-208(326)155(90-105-172(295)296)253-199(317)150(85-100-167(285)286)263-213(331)177(123(12)24-2)241-133(22)277/h123-132,134-159,177-186H,23-122,223-232H2,1-22H3,(H2,233,278)(H2,234,279)(H2,235,280)(H2,236,281)(H2,237,282)(H2,238,305)(H,239,283)(H,240,306)(H,241,277)(H,242,284)(H,243,307)(H,244,312)(H,245,313)(H,246,314)(H,247,315)(H,248,316)(H,249,308)(H,250,309)(H,251,310)(H,252,311)(H,253,317)(H,254,318)(H,255,319)(H,256,320)(H,257,321)(H,258,332)(H,259,333)(H,260,334)(H,261,335)(H,262,336)(H,263,331)(H,264,337)(H,265,338)(H,266,339)(H,267,340)(H,268,323)(H,269,322)(H,270,325)(H,271,324)(H,272,326)(H,273,327)(H,274,328)(H,275,329)(H,276,330)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)/t123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
UniChem
PubMed
n/an/an/an/a 3.63E+3n/an/an/an/a



Beijing Institute of Pharmacology and Toxicology

Curated by ChEMBL


Assay Description
Inhibition of HIV1 envelope glycoprotein-mediated cell-cell fusion between HL2/3 cells stably expressing HIV Gag, Env, Tat, Rev and Nef proteins and ...


J Med Chem 61: 8734-8745 (2018)

More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 52 total )  |  Next  |  Last  >>
Jump to: