Found 686 hits with Last Name = 'gerritz' and Initial = 'sw' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM21279
(1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...)Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50087826
(CHEMBL3426789)Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18| Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as TAN67 Ki at 10 uM after 90 mins by [3H]-dip... |
J Med Chem 58: 4220-9 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129296
(CHEMBL3628128)Show SMILES [H][C@@]12CCCN1c1ccc(OCCCCCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:31| Show InChI InChI=1S/C27H34Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h7-10,14-15,23,31H,1-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | 5.0 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398864
(CHEMBL2178164)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398882
(CHEMBL2178180)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213486
(CHEMBL247515 | N-(4-phenylbutan-2-yl)-5,6-dip-toly...)Show SMILES CC(CCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 |w:1.0| Show InChI InChI=1S/C29H29N3O/c1-20-9-15-24(16-10-20)27-28(25-17-11-21(2)12-18-25)32-26(19-30-27)29(33)31-22(3)13-14-23-7-5-4-6-8-23/h4-12,15-19,22H,13-14H2,1-3H3,(H,31,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50087826
(CHEMBL3426789)Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18| Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as SNC80 Ki at 10 uM after 90 mins by [3H]-dip... |
J Med Chem 58: 4220-9 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398863
(CHEMBL2178165)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398868
(CHEMBL2178195)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C29H28Cl2N6O3S/c1-17-25(26(37-41-17)20-8-10-21(40-2)11-9-20)28(39)36-29(32)34-15-19-12-22(30)27(23(31)13-19)35-24(38)16-33-14-18-6-4-3-5-7-18/h3-13,33H,14-16H2,1-2H3,(H,35,38)(H3,32,34,36,39) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50087826
(CHEMBL3426789)Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18| Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as leu-enkephalin Ki at 10 uM after 90 mins by... |
J Med Chem 58: 4220-9 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398866
(CHEMBL2178162)Show SMILES CCNCC(=O)Nc1c(Cl)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12| Show InChI InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398867
(CHEMBL2178161)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398883
(CHEMBL2178179)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C22H21Cl2N5O4/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213468
((S)-5,6-bis(4-chlorophenyl)-N-(1-hydroxy-4-methylp...)Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)11-19(13-29)27-23(30)20-12-26-21(15-3-7-17(24)8-4-15)22(28-20)16-5-9-18(25)10-6-16/h3-10,12,14,19,29H,11,13H2,1-2H3,(H,27,30)/t19-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213467
(CHEMBL246063 | N-(3-phenylpropyl)-5,6-dip-tolylpyr...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCCCc1ccccc1 Show InChI InChI=1S/C28H27N3O/c1-20-10-14-23(15-11-20)26-27(24-16-12-21(2)13-17-24)31-25(19-30-26)28(32)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H,29,32) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129294
(CHEMBL3628125)Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,30| Show InChI InChI=1S/C26H30Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h1,3,6-9,13-14,22,30H,2,4-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/b3-1+/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | 5.0 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398874
(CHEMBL2178189)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H26ClN5O4/c1-13-10-15(11-19(26)21(13)29-23(32)17-4-5-17)12-28-25(27)30-24(33)20-14(2)35-31-22(20)16-6-8-18(34-3)9-7-16/h6-11,17H,4-5,12H2,1-3H3,(H,29,32)(H3,27,28,30,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398865
(CHEMBL2178163)Show SMILES CCNCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12| Show InChI InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398870
(CHEMBL2178193)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H26Cl2N6O3S/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398869
(CHEMBL2178194)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H29ClN6O3S/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398881
(CHEMBL2178181)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(C)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129297
(CHEMBL3628127)Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,31| Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | 5.0 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213462
(CHEMBL396695 | N-(3-(methyl(phenyl)amino)propyl)-5...)Show SMILES CN(CCCNC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1)c1ccccc1 Show InChI InChI=1S/C29H30N4O/c1-21-10-14-23(15-11-21)27-28(24-16-12-22(2)13-17-24)32-26(20-31-27)29(34)30-18-7-19-33(3)25-8-5-4-6-9-25/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,30,34) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50264552
((S)-2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)...)Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r| Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17-,20+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Binding affinity to GHSR (unknown origin) |
Bioorg Med Chem Lett 18: 5083-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9 |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398877
(CHEMBL2178186)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CCSC)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H28ClN5O4S/c1-14-11-16(12-19(26)22(14)29-20(32)9-10-36-4)13-28-25(27)30-24(33)21-15(2)35-31-23(21)17-5-7-18(34-3)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,32)(H3,27,28,30,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398876
(CHEMBL2178187)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H23Cl2N5O6S/c1-12-19(20(30-36-12)14-4-6-15(35-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-37(3,33)34/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398879
(CHEMBL2178184)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccccc2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C28H26ClN5O3S/c1-16-13-18(14-22(29)24(16)32-26(35)20-7-5-4-6-8-20)15-31-28(30)33-27(36)23-17(2)38-34-25(23)19-9-11-21(37-3)12-10-19/h4-14H,15H2,1-3H3,(H,32,35)(H3,30,31,33,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50213468
((S)-5,6-bis(4-chlorophenyl)-N-(1-hydroxy-4-methylp...)Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)11-19(13-29)27-23(30)20-12-26-21(15-3-7-17(24)8-4-15)22(28-20)16-5-9-18(25)10-6-16/h3-10,12,14,19,29H,11,13H2,1-2H3,(H,27,30)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to rat CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50264523
((S)-N-benzyl-2-(3-chlorophenoxy)-N-((R)-pyrrolidin...)Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1 |r| Show InChI InChI=1S/C21H25ClN2O2/c1-16(26-20-11-5-9-18(22)13-20)21(25)24(15-19-10-6-12-23-19)14-17-7-3-2-4-8-17/h2-5,7-9,11,13,16,19,23H,6,10,12,14-15H2,1H3/t16-,19+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Binding affinity to GHSR (unknown origin) |
Bioorg Med Chem Lett 18: 5083-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213478
(CHEMBL245467 | N-(1-hydroxy-2,3-dihydro-1H-inden-2...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NC1Cc2ccccc2C1O |w:23.25,31.36| Show InChI InChI=1S/C28H25N3O2/c1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)30-24(16-29-25)28(33)31-23-15-21-5-3-4-6-22(21)27(23)32/h3-14,16,23,27,32H,15H2,1-2H3,(H,31,33) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
(Homo sapiens (Human)) | BDBM100152
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Specialized Chemistry Center
Curated by ChEMBL
| Assay Description
Competitive inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ... |
Bioorg Med Chem Lett 23: 3654-61 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50213465
((S)-N-(1-hydroxy-4-methylpentan-2-yl)-5,6-dip-toly...)Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 Show InChI InChI=1S/C25H29N3O2/c1-16(2)13-21(15-29)27-25(30)22-14-26-23(19-9-5-17(3)6-10-19)24(28-22)20-11-7-18(4)8-12-20/h5-12,14,16,21,29H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to rat CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213477
(CHEMBL247516 | N-(1-(2,6-dimethylphenoxy)propan-2-...)Show SMILES CC(COc1c(C)cccc1C)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 |w:1.0| Show InChI InChI=1S/C30H31N3O2/c1-19-9-13-24(14-10-19)27-28(25-15-11-20(2)12-16-25)33-26(17-31-27)30(34)32-23(5)18-35-29-21(3)7-6-8-22(29)4/h6-17,23H,18H2,1-5H3,(H,32,34) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50527158
(CHEMBL4476366)Show SMILES Cc1nc2cc(nn2c(-c2ccc3OCCCc3c2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C28H29N3O4/c1-17-24(26(27(32)33)35-28(2,3)4)25(20-12-13-22-19(15-20)11-8-14-34-22)31-23(29-17)16-21(30-31)18-9-6-5-7-10-18/h5-7,9-10,12-13,15-16,26H,8,11,14H2,1-4H3,(H,32,33) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c... |
J Med Chem 63: 2620-2637 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01681
BindingDB Entry DOI: 10.7270/Q28G8Q4F |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398884
(CHEMBL2178178)Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(N)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398880
(CHEMBL2178183)Show SMILES CCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)onc2-c2ccc(OC)cc2)cc1Cl |w:11.10| Show InChI InChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129295
(CHEMBL3628126)Show SMILES [H][C@@]12CCCN1c1ccc(OCCCCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:30| Show InChI InChI=1S/C26H32Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h6-9,13-14,22,30H,1-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/t22-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 43 | n/a | n/a | n/a | n/a | n/a | n/a | 5.0 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213465
((S)-N-(1-hydroxy-4-methylpentan-2-yl)-5,6-dip-toly...)Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 Show InChI InChI=1S/C25H29N3O2/c1-16(2)13-21(15-29)27-25(30)22-14-26-23(19-9-5-17(3)6-10-19)24(28-22)20-11-7-18(4)8-12-20/h5-12,14,16,21,29H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398875
(CHEMBL2178188)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H23Cl2N5O4/c1-12-19(20(31-35-12)14-5-7-16(34-2)8-6-14)23(33)30-24(27)28-11-13-9-17(25)21(18(26)10-13)29-22(32)15-3-4-15/h5-10,15H,3-4,11H2,1-2H3,(H,29,32)(H3,27,28,30,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398872
(CHEMBL2178191)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C24H26Cl2N6O4/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398871
(CHEMBL2178192)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C25H29ClN6O4/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213479
(CHEMBL394295 | N-((1R,2R)-2-(hydroxymethyl)cyclohe...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)N[C@@H]1CCCC[C@H]1CO Show InChI InChI=1S/C26H29N3O2/c1-17-7-11-19(12-8-17)24-25(20-13-9-18(2)10-14-20)28-23(15-27-24)26(31)29-22-6-4-3-5-21(22)16-30/h7-15,21-22,30H,3-6,16H2,1-2H3,(H,29,31)/t21-,22+/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398878
(CHEMBL2178185)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CSC)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C23H23Cl2N5O4S/c1-12-19(20(30-34-12)14-4-6-15(33-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-35-3/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM35871
(5,6-di-p-tolyl-pyrazine-2-carboxylic acid piperidi...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NN1CCCCC1 Show InChI InChI=1S/C24H26N4O/c1-17-6-10-19(11-7-17)22-23(20-12-8-18(2)9-13-20)26-21(16-25-22)24(29)27-28-14-4-3-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H,27,29) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129297
(CHEMBL3628127)Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,31| Show InChI InChI=1S/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 59 | n/a | n/a | n/a | n/a | n/a | n/a | 6.4 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM50213476
(CHEMBL395923 | N-(cyclohexylmethyl)-5,6-dip-tolylp...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCC1CCCCC1 Show InChI InChI=1S/C26H29N3O/c1-18-8-12-21(13-9-18)24-25(22-14-10-19(2)11-15-22)29-23(17-27-24)26(30)28-16-20-6-4-3-5-7-20/h8-15,17,20H,3-7,16H2,1-2H3,(H,28,30) | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Integrase
(Human immunodeficiency virus 1) | BDBM50527145
(CHEMBL4460705)Show SMILES Cc1nc2cc(nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(O)=O)-c1ccccc1 Show InChI InChI=1S/C26H34N4O3/c1-17-21(22(24(31)32)33-25(2,3)4)23(29-14-12-26(5,6)13-15-29)30-20(27-17)16-19(28-30)18-10-8-7-9-11-18/h7-11,16,22H,12-15H2,1-6H3,(H,31,32) | PDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark c... |
J Med Chem 63: 2620-2637 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01681
BindingDB Entry DOI: 10.7270/Q28G8Q4F |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50398873
(CHEMBL2178190)Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccco2)c(Cl)c1 |w:19.21| Show InChI InChI=1S/C26H24ClN5O5/c1-14-11-16(12-19(27)22(14)30-24(33)20-5-4-10-36-20)13-29-26(28)31-25(34)21-15(2)37-32-23(21)17-6-8-18(35-3)9-7-17/h4-12H,13H2,1-3H3,(H,30,33)(H3,28,29,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells |
J Med Chem 55: 9208-23 (2012)
Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50129290
(CHEMBL3627973)Show SMILES CO[C@@H]1C[C@H](N(C1)c1ccccc1)C(=O)\N=C(/N)NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |r| Show InChI InChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)8-14(9-18(20)24)11-26-22(25)28-21(31)19-10-16(32-2)12-29(19)15-6-4-3-5-7-15/h3-9,16,19H,10-12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t16-,19+/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 78 | n/a | n/a | n/a | n/a | n/a | n/a | 5.0 | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting... |
Bioorg Med Chem Lett 25: 5040-7 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.031
BindingDB Entry DOI: 10.7270/Q2CZ390J |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Rattus norvegicus (rat)) | BDBM50213467
(CHEMBL246063 | N-(3-phenylpropyl)-5,6-dip-tolylpyr...)Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCCCc1ccccc1 Show InChI InChI=1S/C28H27N3O/c1-20-10-14-23(15-11-20)26-27(24-16-12-21(2)13-17-24)31-25(19-30-26)28(32)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H,29,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to rat CB1 receptor |
Bioorg Med Chem Lett 17: 3978-82 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR |
More data for this
Ligand-Target Pair | |
Search and Browse
