Found 1466 hits with Last Name = 'hall' and Initial = 'l' 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 |
|---|
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50007377
(2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyr...)Show SMILES CN(C(CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity for human Kappa opioid receptor |
Bioorg Med Chem Lett 14: 5693-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50007344
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.0540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093965
(CHEMBL86324 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-9-11-19(12-10-17)22(23,24)25)20(16-27-13-5-6-14-27)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.0580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093965
(CHEMBL86324 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-9-11-19(12-10-17)22(23,24)25)20(16-27-13-5-6-14-27)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.0580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093964
(CHEMBL313484 | N-Methyl-N-((S)-1-phenyl-2-pyrrolid...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-8-7-11-19(14-17)22(23,24)25)20(16-27-12-5-6-13-27)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093969
(CHEMBL82919 | N-Methyl-2-(3-nitro-phenyl)-N-((S)-1...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093958
(2-(2-Amino-3,4-dichloro-phenyl)-N-methyl-N-((S)-1-...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N Show InChI InChI=1S/C21H25Cl2N3O/c1-25(19(27)13-16-9-10-17(22)20(23)21(16)24)18(14-26-11-5-6-12-26)15-7-3-2-4-8-15/h2-4,7-10,18H,5-6,11-14,24H2,1H3/t18-/m1/s1 | PDB
Reactome pathway
KEGG
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0860 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093966
(2-(3,4-Dichloro-2-nitro-phenyl)-N-methyl-N-((S)-1-...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1[N+]([O-])=O Show InChI InChI=1S/C21H23Cl2N3O3/c1-24(18(14-25-11-5-6-12-25)15-7-3-2-4-8-15)19(27)13-16-9-10-17(22)20(23)21(16)26(28)29/h2-4,7-10,18H,5-6,11-14H2,1H3/t18-/m1/s1 | PDB
Reactome pathway
KEGG
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.0910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093970
(2-(3,4-Dichloro-2-dimethanesulfonylamino-phenyl)-N...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N(S(C)(=O)=O)S(C)(=O)=O Show InChI InChI=1S/C23H29Cl2N3O5S2/c1-26(20(16-27-13-7-8-14-27)17-9-5-4-6-10-17)21(29)15-18-11-12-19(24)22(25)23(18)28(34(2,30)31)35(3,32)33/h4-6,9-12,20H,7-8,13-16H2,1-3H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.0960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093962
(CHEMBL87306 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1C(F)(F)F Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-18-11-5-6-12-19(18)22(23,24)25)20(16-27-13-7-8-14-27)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50155498
((S)-3-(3,4-Dichloro-phenyl)-1-[(S)-2-((S)-3-hydrox...)Show SMILES O[C@H]1CCN(C[C@@H](N2CC=CC[C@@H](c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc2)C1 |c:9| Show InChI InChI=1S/C24H26Cl2N2O2/c25-21-10-9-18(14-22(21)26)20-8-4-5-12-28(24(20)30)23(17-6-2-1-3-7-17)16-27-13-11-19(29)15-27/h1-7,9-10,14,19-20,23,29H,8,11-13,15-16H2/t19-,20-,23+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity for human Kappa opioid receptor |
Bioorg Med Chem Lett 14: 5693-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50583640
(CHEMBL5075285)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63| | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.288 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160834
(CHEMBL183248 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H26F3N3O/c1-27(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-28-11-2-3-12-28)17-5-4-6-19(26)14-17/h4-10,14,20H,2-3,11-13,15,26H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.310 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50155494
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)Show SMILES Clc1ccc(cc1Cl)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:11| Show InChI InChI=1S/C24H26Cl2N2O/c25-21-12-11-19(16-22(21)26)20-10-4-5-15-28(24(20)29)23(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,20,23H,6-7,10,13-15,17H2 | PDB
Reactome pathway
KEGG
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DrugBank
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity for human Kappa opioid receptor |
Bioorg Med Chem Lett 14: 5693-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160840
(CHEMBL365486 | N-[(S)-1-(3-Methanesulfonylamino-ph...)Show SMILES CN([C@H](CN1CCCC1)c1cccc(NS(C)(=O)=O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H28F3N3O3S/c1-28(22(30)14-17-8-10-19(11-9-17)23(24,25)26)21(16-29-12-3-4-13-29)18-6-5-7-20(15-18)27-33(2,31)32/h5-11,15,21,27H,3-4,12-14,16H2,1-2H3/t21-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093968
(CHEMBL87207 | N-Methyl-2-(2-nitro-phenyl)-N-((S)-1...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1[N+]([O-])=O Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-18-11-5-6-12-19(18)24(26)27)20(16-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160832
(CHEMBL181279 | N-[1-(3-Hydroxy-phenyl)-2-pyrrolidi...)Show SMILES CN(C(CN1CCCC1)c1cccc(O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H25F3N2O2/c1-26(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-27-11-2-3-12-27)17-5-4-6-19(28)14-17/h4-10,14,20,28H,2-3,11-13,15H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160842
(CHEMBL362248 | N-[(S)-1-(3-aminosulfonylamino-phen...)Show SMILES CN([C@H](CN1CCCC1)c1cccc(NS(N)(=O)=O)c1)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H27F3N4O3S/c1-28(21(30)13-16-7-9-18(10-8-16)22(23,24)25)20(15-29-11-2-3-12-29)17-5-4-6-19(14-17)27-33(26,31)32/h4-10,14,20,27H,2-3,11-13,15H2,1H3,(H2,26,31,32)/t20-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160836
(CHEMBL180803 | N-[1-(3-Methoxy-phenyl)-2-pyrrolidi...)Show SMILES COc1cccc(c1)C(CN1CCCC1)N(C)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C23H27F3N2O2/c1-27(22(29)14-17-8-10-19(11-9-17)23(24,25)26)21(16-28-12-3-4-13-28)18-6-5-7-20(15-18)30-2/h5-11,15,21H,3-4,12-14,16H2,1-2H3 | PDB
Reactome pathway
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UniChem
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| Article
PubMed
| 0.530 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093971
(2-(2-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-18-11-5-6-12-19(18)22)20(16-24-13-7-8-14-24)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16,22H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50160838
(CHEMBL365198 | N-Methyl-N-[(S)-1-(3-nitro-phenyl)-...)Show SMILES CN([C@H](CN1CCCC1)c1cccc(c1)[N+]([O-])=O)C(=O)Cc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C22H24F3N3O3/c1-26(21(29)13-16-7-9-18(10-8-16)22(23,24)25)20(15-27-11-2-3-12-27)17-5-4-6-19(14-17)28(30)31/h4-10,14,20H,2-3,11-13,15H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor |
Bioorg Med Chem Lett 15: 1091-5 (2005)
Article DOI: 10.1016/j.bmcl.2004.12.018
BindingDB Entry DOI: 10.7270/Q2JW8DCG |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50583641
(CHEMBL5086197)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:52| | PDB
Reactome pathway
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| Article
PubMed
| 0.708 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A cells in prescence of SLV320 by NanoBRET competitive binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50155495
(1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-(4-trifluor...)Show SMILES FC(F)(F)c1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:13| Show InChI InChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2 | PDB
Reactome pathway
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PubMed
| 0.720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity for human Kappa opioid receptor |
Bioorg Med Chem Lett 14: 5693-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093963
(2-(4-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(N)cc1 Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-17-9-11-19(22)12-10-17)20(16-24-13-5-6-14-24)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16,22H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
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PC sid
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Similars
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| 0.930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093967
(2-(3-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(N)c1 Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-17-8-7-11-19(22)14-17)20(16-24-12-5-6-13-24)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16,22H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
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Similars
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| 0.930 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288109
(CHEMBL82123 | {2-Benzyl-7-[methyl-(2-piperidin-4-y...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(Cc3ccccc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33) | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50581950
(CHEMBL4204703)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)| | PDB
Reactome pathway
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MCE
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| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO-K1 cells by radioligand binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50093972
(CHEMBL87986 | N-Methyl-2-(4-nitro-phenyl)-N-((S)-1...)Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-17-9-11-19(12-10-17)24(26)27)20(16-23-13-5-6-14-23)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1 | PDB
Reactome pathway
KEGG
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PC cid
PC sid
UniChem
Similars
| PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593 |
Bioorg Med Chem Lett 10: 2567-70 (2001)
BindingDB Entry DOI: 10.7270/Q26H4GNG |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288120
(CHEMBL313768 | {2-Cyclohexyl-7-[methyl-(2-piperidi...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C3CCCCC3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C27H39N3O4/c1-29(14-11-19-9-12-28-13-10-19)26(33)20-7-8-21-18-30(24-5-3-2-4-6-24)27(34)23(17-25(31)32)16-22(21)15-20/h7-8,15,19,23-24,28H,2-6,9-14,16-18H2,1H3,(H,31,32) | PDB
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| Article
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50583644
(CHEMBL5080679)Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2 |c:52,54,t:49,TLB:79:80:77.78.83:84,THB:81:80:77:83.82.84,81:82:77:85.79.80,79:78:84:85.80.81| | PDB
Reactome pathway
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| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A cells in prescence of SLV320 by NanoBRET competitive binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074035
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35) | PDB
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PC sid
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| Article
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288118
(CHEMBL312122 | {2-Methyl-7-[methyl-(2-piperidin-4-...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27) | PDB
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PC sid
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Similars
| Article
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288119
(CHEMBL84073 | {2-Butyl-7-[methyl-(2-piperidin-4-yl...)Show SMILES CCCCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C25H37N3O4/c1-3-4-12-28-17-20-6-5-19(14-21(20)15-22(25(28)32)16-23(29)30)24(31)27(2)13-9-18-7-10-26-11-8-18/h5-6,14,18,22,26H,3-4,7-13,15-17H2,1-2H3,(H,29,30) | PDB
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| Article
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074035
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35) | PDB
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| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288115
(CHEMBL82746 | {2-(3-Methyl-butyl)-7-[methyl-(2-pip...)Show SMILES CC(C)CCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054827
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35) | PDB
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Similars
| Article
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054827
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35) | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288117
(CHEMBL83756 | {2-[2-(4-Fluoro-phenyl)-ethyl]-7-[me...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccc(F)cc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C29H36FN3O4/c1-32(14-10-21-8-12-31-13-9-21)28(36)22-4-5-23-19-33(15-11-20-2-6-26(30)7-3-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-7,16,21,25,31H,8-15,17-19H2,1H3,(H,34,35) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50581950
(CHEMBL4204703)Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(nc2[nH]ccc12)-c1ccccc1 |r,wU:4.7,wD:1.0,(5.09,-4.45,;6.42,-5.22,;6.43,-6.76,;7.77,-7.53,;9.09,-6.74,;9.09,-5.21,;7.76,-4.45,;10.43,-7.5,;10.44,-9.04,;9.12,-9.82,;9.13,-11.35,;10.47,-12.12,;11.8,-11.34,;13.26,-11.81,;14.16,-10.57,;13.25,-9.33,;11.79,-9.81,;7.8,-12.13,;6.47,-11.36,;5.14,-12.13,;5.14,-13.68,;6.47,-14.45,;7.81,-13.68,)| | PDB
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TBA
| Assay Description
Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074030
(CHEMBL356020 | {8-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1 Show InChI InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34) | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288108
(CHEMBL82727 | {2-(2-Cyclohexyl-ethyl)-7-[methyl-(2...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC3CCCCC3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C29H43N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h7-8,17,21-22,26,30H,2-6,9-16,18-20H2,1H3,(H,33,34) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288113
(CHEMBL311696 | [7-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCCCCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C32H43N3O4/c1-34(19-15-25-13-16-33-17-14-25)31(38)26-11-12-27-23-35(18-7-3-6-10-24-8-4-2-5-9-24)32(39)29(22-30(36)37)21-28(27)20-26/h2,4-5,8-9,11-12,20,25,29,33H,3,6-7,10,13-19,21-23H2,1H3,(H,36,37) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288110
(CHEMBL84063 | {2-(3,3-Dimethyl-butyl)-7-[methyl-(2...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC(C)(C)C)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C27H41N3O4/c1-27(2,3)10-14-30-18-21-6-5-20(15-22(21)16-23(26(30)34)17-24(31)32)25(33)29(4)13-9-19-7-11-28-12-8-19/h5-6,15,19,23,28H,7-14,16-18H2,1-4H3,(H,31,32) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50063920
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-9 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074029
(CHEMBL153162 | [8-(4-Carbamimidoyl-benzoylamino)-3...)Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-6-8-19(9-7-18)26(35)30-21-11-10-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-21/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074044
(CHEMBL152156 | [(S)-8-(4-Carbamimidoyl-phenylcarba...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)[C@H](CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)/t23-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Interstitial collagenase
(Homo sapiens (Human)) | BDBM50063920
((R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propy...)Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CC(=O)NO)C(C)(C)C Show InChI InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of Matrix metalloproteinase-1 |
Bioorg Med Chem Lett 11: 2147-51 (2001)
BindingDB Entry DOI: 10.7270/Q2QZ298V |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288114
(CHEMBL312409 | {2-Isopropyl-7-[methyl-(2-piperidin...)Show SMILES CC(C)N1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C24H35N3O4/c1-16(2)27-15-19-5-4-18(12-20(19)13-21(24(27)31)14-22(28)29)23(30)26(3)11-8-17-6-9-25-10-7-17/h4-5,12,16-17,21,25H,6-11,13-15H2,1-3H3,(H,28,29) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50059133
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1 Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1 | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets |
Bioorg Med Chem Lett 8: 3171-6 (1999)
BindingDB Entry DOI: 10.7270/Q2B85994 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50155497
(3-(4-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-...)Show SMILES Clc1ccc(cc1)C1CC=CCN(C(CN2CCCC2)c2ccccc2)C1=O |c:10| Show InChI InChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2 | PDB
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Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity for human Kappa opioid receptor |
Bioorg Med Chem Lett 14: 5693-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.08.041
BindingDB Entry DOI: 10.7270/Q27D2TMP |
More data for this
Ligand-Target Pair | |
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