BindingDB logo
myBDB logout

23 similar compounds to monomer 50134791

Compile data set for download or QSAR
Wt: 686.6
BDBM50035390
Wt: 612.6
BDBM50035393
Wt: 541.8
BDBM50041477
Wt: 333.2
BDBM50055989
Purchase
Wt: 536.4
BDBM50055996
Wt: 262.7
BDBM50089677
Wt: 249.6
BDBM50089679
Wt: 515.1
BDBM50089684
Wt: 571.5
BDBM50107718
Wt: 461.5
BDBM50107721
Wt: 851.0
BDBM50089687
Wt: 473.5
BDBM50107735
Wt: 528.5
BDBM50134793
Wt: 516.5
BDBM50134794
Wt: 413.4
BDBM50107724
Displayed 1 to 15 (of 23 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 33 hits for monomerid = 50035390,50035393,50041477,50055989,50055996,50089677,50089679,50089684,50107718,50107721,50089687,50107735,50134793,50134794,50107724   
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
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50035390
PNG
(CHEMBL3343369)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nnn(c4C(F)(F)F)-c4ccc(F)c(F)c4)cc3F)ccnc2cc1OCCCN1CCCC1
Show InChI InChI=1S/C33H28F6N6O4/c1-47-28-17-21-25(18-29(28)48-14-4-13-44-11-2-3-12-44)40-10-9-26(21)49-27-8-5-19(15-24(27)36)41-32(46)30-31(33(37,38)39)45(43-42-30)20-6-7-22(34)23(35)16-20/h5-10,15-18H,2-4,11-14H2,1H3,(H,41,46)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay


Bioorg Med Chem 22: 6438-52 (2014)


Article DOI: 10.1016/j.bmc.2014.09.037
BindingDB Entry DOI: 10.7270/Q2BG2QM2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50134794
PNG
(CHEMBL3746637)
Show SMILES CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@H](C1)OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 26: 51-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.033
BindingDB Entry DOI: 10.7270/Q2BC41CC
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50041477
PNG
(CHEMBL3357422)
Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 42n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay


Bioorg Med Chem Lett 25: 280-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.050
BindingDB Entry DOI: 10.7270/Q2BV7J86
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50041477
PNG
(CHEMBL3357422)
Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...


Bioorg Med Chem Lett 25: 280-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.050
BindingDB Entry DOI: 10.7270/Q2BV7J86
More data for this
Ligand-Target Pair
Glucose-dependent insulinotropic receptor


(Rattus norvegicus)
BDBM50055996
PNG
(CHEMBL3325846)
Show SMILES Cc1nc(ccc1Oc1ncnc(OC2CCN(CC2)C(=O)OC(C)(C)C(F)(F)F)c1F)S(C)(=O)=O
Show InChI InChI=1S/C21H24F4N4O6S/c1-12-14(5-6-15(28-12)36(4,31)32)34-18-16(22)17(26-11-27-18)33-13-7-9-29(10-8-13)19(30)35-20(2,3)21(23,24)25/h5-6,11,13H,7-10H2,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 47n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay


Bioorg Med Chem Lett 24: 4332-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.071
BindingDB Entry DOI: 10.7270/Q2C82BZ7
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50055989
PNG
(CHEMBL3325700)
Show SMILES Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccccc1Br
Show InChI InChI=1S/C16H17BrN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-7-5-4-6-11(12)17/h4-7H,8-9H2,1-3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.12E+3n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed CHO-K1 cells coexpressing Galpha15 assessed as induction of intracellular calcium release by F...


Bioorg Med Chem 22: 4694-703 (2014)


Article DOI: 10.1016/j.bmc.2014.07.012
BindingDB Entry DOI: 10.7270/Q2H133NH
More data for this
Ligand-Target Pair
G-protein coupled receptor 119 (GPR119)


(Homo sapiens (Human))
BDBM50055996
PNG
(CHEMBL3325846)
Show SMILES Cc1nc(ccc1Oc1ncnc(OC2CCN(CC2)C(=O)OC(C)(C)C(F)(F)F)c1F)S(C)(=O)=O
Show InChI InChI=1S/C21H24F4N4O6S/c1-12-14(5-6-15(28-12)36(4,31)32)34-18-16(22)17(26-11-27-18)33-13-7-9-29(10-8-13)19(30)35-20(2,3)21(23,24)25/h5-6,11,13H,7-10H2,1-4H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 6.5n/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GPR119 activity by homogeneous time resolved fluorescence cyclase (cAMP) assay


Bioorg Med Chem Lett 24: 4332-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.071
BindingDB Entry DOI: 10.7270/Q2C82BZ7
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(Homo sapiens (Human))
BDBM50089677
PNG
(CHEMBL3577318)
Show SMILES CC(C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H15ClN4/c1-7(2)11-10(12(15)18-13(16)17-11)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H4,15,16,17,18)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.10E+5n/an/an/an/an/an/a



Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada.

Curated by ChEMBL


Assay Description
Inhibition of human placental HexA using pNPGlcNAc substrate


J Med Chem 58: 4483-93 (2015)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha (HexA)


(Homo sapiens (Human))
BDBM50089679
PNG
(CHEMBL3577320)
Show SMILES NCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H12ClN5/c12-7-3-1-6(2-4-7)9-8(5-13)16-11(15)17-10(9)14/h1-4H,5,13H2,(H4,14,15,16,17)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+5n/an/an/an/an/an/a



Genetics and Genome Biology, SickKids, PGCRL 686 Bay Street, Toronto, Ontario M5G 0A4, Canada.

Curated by ChEMBL


Assay Description
Inhibition of human placental HexA using pNPGlcNAc substrate


J Med Chem 58: 4483-93 (2015)


Article DOI: 10.1021/jm5017895
BindingDB Entry DOI: 10.7270/Q28054CK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50089684
PNG
(CHEMBL3577447)
Show SMILES CC1(C)C2CCC1(C)CC2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1/C26H46N4O4.ClH/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27;/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);1H/t18?,19-,20+,21?,26?;/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 10 mins by LC-MS/MS method


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50089684
PNG
(CHEMBL3577447)
Show SMILES CC1(C)C2CCC1(C)CC2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1/C26H46N4O4.ClH/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27;/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);1H/t18?,19-,20+,21?,26?;/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone substrate incubated for 30 mins by LC-MS/MS method


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50089684
PNG
(CHEMBL3577447)
Show SMILES CC1(C)C2CCC1(C)CC2NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1/C26H46N4O4.ClH/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27;/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);1H/t18?,19-,20+,21?,26?;/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp assay


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of factor11a (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 350n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of factor2a (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

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



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of factor7a (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.80E+4n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of factor10a (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Carboxypeptidase N, catalytic subunit


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of CPN (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of CPA (unknown origin)


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
Thrombin-activable fibrinolysis inhibitor (TAFIa)


(Homo sapiens (Human))
BDBM50089687
PNG
(ANABAENOPEPTIN F | Anabaenopeptin F)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)NC1=O)NC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Institute for Infection Research

Curated by ChEMBL


Assay Description
Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay


J Med Chem 58: 4839-44 (2015)


Article DOI: 10.1021/jm501840b
BindingDB Entry DOI: 10.7270/Q24B3314
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50107718
PNG
(CHEMBL3600506)
Show SMILES CCNC(=O)c1noc(c1C#CN1CCN(CC1)C(=O)c1ccc(nc1)C(F)(F)F)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H28F3N5O5/c1-4-32-26(39)24-18(25(41-34-24)20-13-19(16(2)3)21(37)14-22(20)38)7-8-35-9-11-36(12-10-35)27(40)17-5-6-23(33-15-17)28(29,30)31/h5-6,13-16,37-38H,4,9-12H2,1-3H3,(H,32,39)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 160n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50107721
PNG
(CHEMBL3600503)
Show SMILES CCNC(=O)c1noc(c1C#CCN1CCS(=O)(=O)CC1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C22H27N3O6S/c1-4-23-22(28)20-15(6-5-7-25-8-10-32(29,30)11-9-25)21(31-24-20)17-12-16(14(2)3)18(26)13-19(17)27/h12-14,26-27H,4,7-11H2,1-3H3,(H,23,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
HSP90 and hnRNPA2/B1


(Homo sapiens (Human))
BDBM50107724
PNG
(CHEMBL3600500)
Show SMILES CCNC(=O)c1noc(c1C#CCN1CCOCC1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C22H27N3O5/c1-4-23-22(28)20-15(6-5-7-25-8-10-29-11-9-25)21(30-24-20)17-12-16(14(2)3)18(26)13-19(17)27/h12-14,26-27H,4,7-11H2,1-3H3,(H,23,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 83n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90beta (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50107718
PNG
(CHEMBL3600506)
Show SMILES CCNC(=O)c1noc(c1C#CN1CCN(CC1)C(=O)c1ccc(nc1)C(F)(F)F)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C28H28F3N5O5/c1-4-32-26(39)24-18(25(41-34-24)20-13-19(16(2)3)21(37)14-22(20)38)7-8-35-9-11-36(12-10-35)27(40)17-5-6-23(33-15-17)28(29,30)31/h5-6,13-16,37-38H,4,9-12H2,1-3H3,(H,32,39)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 45n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50107721
PNG
(CHEMBL3600503)
Show SMILES CCNC(=O)c1noc(c1C#CCN1CCS(=O)(=O)CC1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C22H27N3O6S/c1-4-23-22(28)20-15(6-5-7-25-8-10-32(29,30)11-9-25)21(31-24-20)17-12-16(14(2)3)18(26)13-19(17)27/h12-14,26-27H,4,7-11H2,1-3H3,(H,23,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50107724
PNG
(CHEMBL3600500)
Show SMILES CCNC(=O)c1noc(c1C#CCN1CCOCC1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C22H27N3O5/c1-4-23-22(28)20-15(6-5-7-25-8-10-29-11-9-25)21(30-24-20)17-12-16(14(2)3)18(26)13-19(17)27/h12-14,26-27H,4,7-11H2,1-3H3,(H,23,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 66n/an/an/an/an/an/a



Chengdu University of TCM

Curated by ChEMBL


Assay Description
Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 3129-34 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.009
BindingDB Entry DOI: 10.7270/Q2959KB2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50107735
PNG
(CHEMBL3600815)
Show SMILES CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(cc3)-c3ccc(F)cc3)cc2)CC1
Show InChI InChI=1S/C29H32FN3O2/c1-21(34)32-28-15-18-33(19-16-28)20-23-4-2-22(3-5-23)14-17-31-29(35)26-8-6-24(7-9-26)25-10-12-27(30)13-11-25/h2-13,28H,14-20H2,1H3,(H,31,35)(H,32,34)
Reactome pathway
KEGG

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of 5HT2A receptor (unknown origin)


Bioorg Med Chem Lett 25: 3264-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.077
BindingDB Entry DOI: 10.7270/Q25D8TMB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50107735
PNG
(CHEMBL3600815)
Show SMILES CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(cc3)-c3ccc(F)cc3)cc2)CC1
Show InChI InChI=1S/C29H32FN3O2/c1-21(34)32-28-15-18-33(19-16-28)20-23-4-2-22(3-5-23)14-17-31-29(35)26-8-6-24(7-9-26)25-10-12-27(30)13-11-25/h2-13,28H,14-20H2,1H3,(H,31,35)(H,32,34)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 receptor (unknown origin)


Bioorg Med Chem Lett 25: 3264-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.077
BindingDB Entry DOI: 10.7270/Q25D8TMB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50107735
PNG
(CHEMBL3600815)
Show SMILES CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(cc3)-c3ccc(F)cc3)cc2)CC1
Show InChI InChI=1S/C29H32FN3O2/c1-21(34)32-28-15-18-33(19-16-28)20-23-4-2-22(3-5-23)14-17-31-29(35)26-8-6-24(7-9-26)25-10-12-27(30)13-11-25/h2-13,28H,14-20H2,1H3,(H,31,35)(H,32,34)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.62E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 3264-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.077
BindingDB Entry DOI: 10.7270/Q25D8TMB
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50107735
PNG
(CHEMBL3600815)
Show SMILES CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(cc3)-c3ccc(F)cc3)cc2)CC1
Show InChI InChI=1S/C29H32FN3O2/c1-21(34)32-28-15-18-33(19-16-28)20-23-4-2-22(3-5-23)14-17-31-29(35)26-8-6-24(7-9-26)25-10-12-27(30)13-11-25/h2-13,28H,14-20H2,1H3,(H,31,35)(H,32,34)
Reactome pathway
KEGG

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Displacement of [125I]-MCH from human MCHR1 expressed in CHO/Galpha16 cell membranes by scintillation counting method


Bioorg Med Chem Lett 25: 3264-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.077
BindingDB Entry DOI: 10.7270/Q25D8TMB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50134793
PNG
(CHEMBL3745974)
Show SMILES COc1ccc2[nH]c(N[C@H]3CN(C[C@@H]3OC(=O)c3ccc(cc3)-c3ccccc3)C(=O)OC(C)(C)C)nc2c1
Show InChI InChI=1/C30H32N4O5/c1-30(2,3)39-29(36)34-17-25(33-28-31-23-15-14-22(37-4)16-24(23)32-28)26(18-34)38-27(35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 450n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 51-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.033
BindingDB Entry DOI: 10.7270/Q2BC41CC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50134794
PNG
(CHEMBL3746637)
Show SMILES CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@H](C1)OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by FRET assay


Bioorg Med Chem Lett 26: 51-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.033
BindingDB Entry DOI: 10.7270/Q2BC41CC
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50134794
PNG
(CHEMBL3746637)
Show SMILES CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@H](C1)OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C29H29FN4O4/c1-29(2,3)38-28(36)34-16-24(33-27-31-22-14-13-21(30)15-23(22)32-27)25(17-34)37-26(35)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+4n/an/an/an/an/an/a



Korea University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of BACE2 (unknown origin)


Bioorg Med Chem Lett 26: 51-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.033
BindingDB Entry DOI: 10.7270/Q2BC41CC
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50035393
PNG
(CHEMBL3343372)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)c4nnn(c4C)-c4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C33H33FN6O5/c1-22-32(37-38-40(22)24-7-4-3-5-8-24)33(41)36-23-9-10-29(26(34)19-23)45-28-11-12-35-27-21-31(30(42-2)20-25(27)28)44-16-6-13-39-14-17-43-18-15-39/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,36,41)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay


Bioorg Med Chem 22: 6438-52 (2014)


Article DOI: 10.1016/j.bmc.2014.09.037
BindingDB Entry DOI: 10.7270/Q2BG2QM2
More data for this
Ligand-Target Pair