Found 641 hits with Last Name = 'romano' and Initial = 'm' 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 |
|---|
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069559
(Biphalin Analogue | CHEMBL2371057)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-17-21-39(65)22-18-33)49(69)57-29-47(67)61-45(27-37-13-7-11-35-9-3-5-15-41(35)37)53(73)63-64-54(74)46(28-38-14-8-12-36-10-4-6-16-42(36)38)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-19-23-40(66)24-20-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.790 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069560
(Biphalin Analogue | CHEMBL2371080)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C46H46F10N10O10/c1-17(61-43(73)25(57)11-19-3-7-21(67)8-4-19)41(71)59-15-29(69)63-27(13-23-31(47)35(51)39(55)36(52)32(23)48)45(75)65-66-46(76)28(14-24-33(49)37(53)40(56)38(54)34(24)50)64-30(70)16-60-42(72)18(2)62-44(74)26(58)12-20-5-9-22(68)10-6-20/h3-10,17-18,25-28,67-68H,11-16,57-58H2,1-2H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,69)(H,64,70)(H,65,75)(H,66,76)/t17-,18-,25+,26+,27+,28+/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 0.910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193455
(CHEMBL3966143)Show InChI InChI=1S/C21H25ClN2O2/c1-23(15-17-9-11-19(22)12-10-17)13-5-6-14-24-20(16-26-21(24)25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
Reactome pathway
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CHEMBL
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PC cid
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| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069562
(2-Amino-N-((S)-1-{[((R)-1-{N'-[(R)-2-(2-{(S)-2-[2-...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]([C@H](C)c1ccccc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)c1ccccc1 Show InChI InChI=1S/C48H60N10O10/c1-27(33-11-7-5-8-12-33)41(55-39(61)25-51-43(63)29(3)53-45(65)37(49)23-31-15-19-35(59)20-16-31)47(67)57-58-48(68)42(28(2)34-13-9-6-10-14-34)56-40(62)26-52-44(64)30(4)54-46(66)38(50)24-32-17-21-36(60)22-18-32/h5-22,27-30,37-38,41-42,59-60H,23-26,49-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67)(H,58,68)/t27-,28-,29-,30-,37+,38+,41+,42+/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM21015
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 | PDB
NCI pathway
Reactome pathway
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UniChem
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| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | |
Sigma intracellular receptor 2
(Rattus norvegicus (Rat)) | BDBM50502547
(CHEMBL4581662)Show InChI InChI=1S/C23H35N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h4-5,8,11,21H,1-3,6-7,9-10,12-19H2 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes in the presence of sigma1 receptor ligand (+)-pentazocine incuba... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069563
(Biphalin Analogue | CHEMBL2371079)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-13-19-41(65)20-14-33)49(69)57-29-47(67)61-45(27-35-11-17-37-7-3-5-9-39(37)23-35)53(73)63-64-54(74)46(28-36-12-18-38-8-4-6-10-40(38)24-36)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-15-21-42(66)22-16-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502547
(CHEMBL4581662)Show InChI InChI=1S/C23H35N3O/c27-23-13-12-20-8-4-5-11-22(20)26(23)15-7-6-14-24-16-18-25(19-17-24)21-9-2-1-3-10-21/h4-5,8,11,21H,1-3,6-7,9-10,12-19H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
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antibodypedia
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| PDB
Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50370067
(CHEMBL1237164)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r,TLB:28:29:7.12.13:4.5.18,30:29:7.12.13:4.5.18| Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193445
(CHEMBL3964384)Show InChI InChI=1S/C21H26N2O2/c1-22(16-18-10-4-2-5-11-18)14-8-9-15-23-20(17-25-21(23)24)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069558
(2-Amino-N-((S)-1-{[(2-{N'-[2-(2-{(S)-2-[2-amino-3-...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28+,35-,36-,37-,38-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193443
(CHEMBL3954990)Show SMILES CN(CCCCN1[C@@H](COC1=O)c1ccccc1)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H25ClN2O2/c1-23(15-17-9-11-19(22)12-10-17)13-5-6-14-24-20(16-26-21(24)25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(GUINEA PIG) | BDBM50069561
(2-Amino-N-((S)-1-{[((S)-1-{N'-[(S)-2-(2-{(S)-2-[2-...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1 Show InChI InChI=1S/C48H60N10O10/c1-27(33-11-7-5-8-12-33)41(55-39(61)25-51-43(63)29(3)53-45(65)37(49)23-31-15-19-35(59)20-16-31)47(67)57-58-48(68)42(28(2)34-13-9-6-10-14-34)56-40(62)26-52-44(64)30(4)54-46(66)38(50)24-32-17-21-36(60)22-18-32/h5-22,27-30,37-38,41-42,59-60H,23-26,49-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67)(H,58,68)/t27-,28-,29+,30+,37-,38-,41-,42-/m0/s1 | PDB
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176493
((S)-3-((S)-2-((S)-3-methyl-2-(4-(quinoxalin-2-ylam...)Show SMILES CC(C)[C@H](NC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C27H30N6O6/c1-15(2)24(27(39)29-16(3)25(37)31-19(14-34)12-23(35)36)33-26(38)17-8-10-18(11-9-17)30-22-13-28-20-6-4-5-7-21(20)32-22/h4-11,13-16,19,24H,12H2,1-3H3,(H,29,39)(H,30,32)(H,31,37)(H,33,38)(H,35,36)/t16-,19-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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antibodypedia
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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 |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176494
((3S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzam...)Show SMILES Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1cccs1 Show InChI InChI=1S/C30H31N5O5S/c1-19-15-20(11-12-23(19)34-27-17-32-24-8-2-3-9-25(24)35-27)29(39)31-13-5-4-7-22(26-10-6-14-41-26)30(40)33-21(18-36)16-28(37)38/h2-3,6,8-12,14-15,17-18,21-22H,4-5,7,13,16H2,1H3,(H,31,39)(H,33,40)(H,34,35)(H,37,38)/t21-,22?/m0/s1 | PDB
MMDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50001028
((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...)Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 | PDB
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| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502554
(CHEMBL4533030)Show InChI InChI=1S/C23H30N2O/c1-18-10-11-21(19(2)16-18)17-24(3)14-6-7-15-25-22-9-5-4-8-20(22)12-13-23(25)26/h4-5,8-11,16H,6-7,12-15,17H2,1-3H3 | PDB
MMDB
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| PC cid
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502557
(CHEMBL4459690)Show InChI InChI=1S/C25H30N2O2/c28-24-12-11-20-7-2-4-10-23(20)27(24)16-6-5-15-26-17-13-25(14-18-26)22-9-3-1-8-21(22)19-29-25/h1-4,7-10H,5-6,11-19H2 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176495
((3S)-4-oxo-3-(2-phenyl-6-(4-(quinoxalin-2-ylamino)...)Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1)C=O Show InChI InChI=1S/C31H31N5O5/c37-20-24(18-29(38)39)35-31(41)25(21-8-2-1-3-9-21)10-6-7-17-32-30(40)22-13-15-23(16-14-22)34-28-19-33-26-11-4-5-12-27(26)36-28/h1-5,8-9,11-16,19-20,24-25H,6-7,10,17-18H2,(H,32,40)(H,34,36)(H,35,41)(H,38,39)/t24-,25?/m0/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176510
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O |r| Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1 | PDB
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| CHEMBL
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| PDB
Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193441
(CHEMBL3955644)Show InChI InChI=1S/C20H24N2OS/c1-21(15-17-9-3-2-4-10-17)13-7-8-14-22-18-11-5-6-12-19(18)24-16-20(22)23/h2-6,9-12H,7-8,13-16H2,1H3 | PDB
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| Article
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176496
((3S)-3-(6-(4-(6-methylquinoxalin-2-ylamino)benzami...)Show SMILES Cc1ccc2nc(Nc3ccc(cc3)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c3cccs3)cnc2c1 Show InChI InChI=1S/C30H31N5O5S/c1-19-7-12-24-25(15-19)32-17-27(35-24)33-21-10-8-20(9-11-21)29(39)31-13-3-2-5-23(26-6-4-14-41-26)30(40)34-22(18-36)16-28(37)38/h4,6-12,14-15,17-18,22-23H,2-3,5,13,16H2,1H3,(H,31,39)(H,33,35)(H,34,40)(H,37,38)/t22-,23?/m0/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193437
(CHEMBL3975617)Show InChI InChI=1S/C20H23N3O2/c1-22(16-17-10-4-2-5-11-17)14-8-9-15-23-20(24)25-19(21-23)18-12-6-3-7-13-18/h2-7,10-13H,8-9,14-16H2,1H3 | PDB
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| Article
PubMed
| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50069558
(2-Amino-N-((S)-1-{[(2-{N'-[2-(2-{(S)-2-[2-amino-3-...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28+,35-,36-,37-,38-/m0/s1 | PDB
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| 5.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H]-[p-Cl-Phe]-DPDPE as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Bos taurus (Bovine)) | BDBM50442068
(CHEMBL2441057)Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bari "Aldo Moro"
Curated by ChEMBL
| Assay Description
Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay |
J Med Chem 56: 8696-711 (2013)
Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT |
More data for this
Ligand-Target Pair | |
Prothrombin
(Bos taurus (Bovine)) | BDBM50442068
(CHEMBL2441057)Show SMILES Fc1cccc(COc2cccc(NC(=O)C3CCN(CC3)c3ccncc3)c2)c1 Show InChI InChI=1S/C24H24FN3O2/c25-20-4-1-3-18(15-20)17-30-23-6-2-5-21(16-23)27-24(29)19-9-13-28(14-10-19)22-7-11-26-12-8-22/h1-8,11-12,15-16,19H,9-10,13-14,17H2,(H,27,29) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bari "Aldo Moro"
Curated by ChEMBL
| Assay Description
Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay |
J Med Chem 56: 8696-711 (2013)
Article DOI: 10.1021/jm401169a
BindingDB Entry DOI: 10.7270/Q2SN0BDT |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
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Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method |
ACS Med Chem Lett 11: 651-656 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00524
BindingDB Entry DOI: 10.7270/Q2ZS3134 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50069559
(Biphalin Analogue | CHEMBL2371057)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-17-21-39(65)22-18-33)49(69)57-29-47(67)61-45(27-37-13-7-11-35-9-3-5-15-41(35)37)53(73)63-64-54(74)46(28-38-14-8-12-36-10-4-6-16-42(36)38)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-19-23-40(66)24-20-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1 | PDB
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| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H]-[p-Cl-Phe]-DPDPE as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
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| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Caspase-1
(Homo sapiens (Human)) | BDBM50176500
((3S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido...)Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C=O Show InChI InChI=1S/C29H29N5O5S/c35-18-21(16-27(36)37)33-29(39)22(25-9-5-15-40-25)6-3-4-14-30-28(38)19-10-12-20(13-11-19)32-26-17-31-23-7-1-2-8-24(23)34-26/h1-2,5,7-13,15,17-18,21-22H,3-4,6,14,16H2,(H,30,38)(H,32,34)(H,33,39)(H,36,37)/t21-,22?/m0/s1 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50069563
(Biphalin Analogue | CHEMBL2371079)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-13-19-41(65)20-14-33)49(69)57-29-47(67)61-45(27-35-11-17-37-7-3-5-9-39(37)23-35)53(73)63-64-54(74)46(28-36-12-18-38-8-4-6-10-40(38)24-36)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-15-21-42(66)22-16-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 7.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H]-[p-Cl-Phe]-DPDPE as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193444
(CHEMBL3894798)Show SMILES CN(CCCCN1[C@@H](COC1=O)c1ccccc1)Cc1ccccc1 |r| Show InChI InChI=1S/C21H26N2O2/c1-22(16-18-10-4-2-5-11-18)14-8-9-15-23-20(17-25-21(23)24)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3/t20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50069560
(Biphalin Analogue | CHEMBL2371080)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C46H46F10N10O10/c1-17(61-43(73)25(57)11-19-3-7-21(67)8-4-19)41(71)59-15-29(69)63-27(13-23-31(47)35(51)39(55)36(52)32(23)48)45(75)65-66-46(76)28(14-24-33(49)37(53)40(56)38(54)34(24)50)64-30(70)16-60-42(72)18(2)62-44(74)26(58)12-20-5-9-22(68)10-6-20/h3-10,17-18,25-28,67-68H,11-16,57-58H2,1-2H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,69)(H,64,70)(H,65,75)(H,66,76)/t17-,18-,25+,26+,27+,28+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H]-[p-Cl-Phe]-DPDPE as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176509
((3S)-3-(2-(2-fluorophenyl)-6-(4-(quinoxalin-2-ylam...)Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1F)C=O Show InChI InChI=1S/C31H30FN5O5/c32-25-9-2-1-7-23(25)24(31(42)36-22(19-38)17-29(39)40)8-5-6-16-33-30(41)20-12-14-21(15-13-20)35-28-18-34-26-10-3-4-11-27(26)37-28/h1-4,7,9-15,18-19,22,24H,5-6,8,16-17H2,(H,33,41)(H,35,37)(H,36,42)(H,39,40)/t22-,24?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Caspase-1
(Homo sapiens (Human)) | BDBM50176519
((S)-3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...)Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15-,17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibitory activity against human Caspase 1 |
Bioorg Med Chem Lett 16: 559-62 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50540585
(CHEMBL4639180)Show InChI InChI=1S/C21H22N2O2/c24-21(20-15-18-9-4-5-10-19(18)25-20)23-12-6-11-22(13-14-23)16-17-7-2-1-3-8-17/h1-5,7-10,15H,6,11-14,16H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method |
ACS Med Chem Lett 11: 651-656 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00524
BindingDB Entry DOI: 10.7270/Q2ZS3134 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502558
(CHEMBL4449269)Show SMILES Fc1ccc(cc1)N1CCN(CCCCN2C(=O)CCc3ccccc23)CC1 Show InChI InChI=1S/C23H28FN3O/c24-20-8-10-21(11-9-20)26-17-15-25(16-18-26)13-3-4-14-27-22-6-2-1-5-19(22)7-12-23(27)28/h1-2,5-6,8-11H,3-4,7,12-18H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502548
(CHEMBL4446466)Show SMILES O=c1oc(nn1CCCCN1CCC2(CC1)OCc1ccccc21)-c1ccccc1 Show InChI InChI=1S/C24H27N3O3/c28-23-27(25-22(30-23)19-8-2-1-3-9-19)15-7-6-14-26-16-12-24(13-17-26)21-11-5-4-10-20(21)18-29-24/h1-5,8-11H,6-7,12-18H2 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193450
(CHEMBL3966773)Show InChI InChI=1S/C22H28N2O/c1-23(18-19-10-3-2-4-11-19)16-7-8-17-24-21-14-6-5-12-20(21)13-9-15-22(24)25/h2-6,10-12,14H,7-9,13,15-18H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193436
(CHEMBL3946295)Show SMILES CN(CCCCN1[C@H](COC1=O)c1ccccc1)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C21H25ClN2O2/c1-23(15-17-9-11-19(22)12-10-17)13-5-6-14-24-20(16-26-21(24)25)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 9.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
Sigma intracellular receptor 2
(Homo sapiens (Human)) | BDBM50592398
(CHEMBL5169420) | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 2B
(Homo sapiens (Human)) | BDBM50083351
((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...)Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by s... |
ACS Med Chem Lett 11: 651-656 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00524
BindingDB Entry DOI: 10.7270/Q2ZS3134 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502555
(CHEMBL4445874)Show SMILES C[C@@H]([C@H](O)N1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1 |r| Show InChI InChI=1S/C21H27NO2/c1-16(19-7-9-20(23)10-8-19)21(24)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50069561
(2-Amino-N-((S)-1-{[((S)-1-{N'-[(S)-2-(2-{(S)-2-[2-...)Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]([C@@H](C)c1ccccc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)c1ccccc1 Show InChI InChI=1S/C48H60N10O10/c1-27(33-11-7-5-8-12-33)41(55-39(61)25-51-43(63)29(3)53-45(65)37(49)23-31-15-19-35(59)20-16-31)47(67)57-58-48(68)42(28(2)34-13-9-6-10-14-34)56-40(62)26-52-44(64)30(4)54-46(66)38(50)24-32-17-21-36(60)22-18-32/h5-22,27-30,37-38,41-42,59-60H,23-26,49-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67)(H,58,68)/t27-,28-,29+,30+,37-,38-,41-,42-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity towards Opioid receptor delta 1 in guinea pig brain homogenates using [3H]-[p-Cl-Phe]-DPDPE as radioligand |
Bioorg Med Chem Lett 8: 555-60 (1999)
BindingDB Entry DOI: 10.7270/Q2736Q17 |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Homo sapiens (Human)) | BDBM50592398
(CHEMBL5169420) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmcl.2022.128860
BindingDB Entry DOI: 10.7270/Q2N87FR5 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, NMDA 1/2B
(Homo sapiens (Human)) | BDBM50502553
(CHEMBL4439170)Show InChI InChI=1S/C24H30N2O3/c1-28-22-15-19-11-14-25(17-20(19)16-23(22)29-2)12-5-6-13-26-21-8-4-3-7-18(21)9-10-24(26)27/h3-4,7-8,15-16H,5-6,9-14,17H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by solid scintillation cou... |
Eur J Med Chem 180: 268-282 (2019)
Article DOI: 10.1016/j.ejmech.2019.07.012
BindingDB Entry DOI: 10.7270/Q2ST7T3Z |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50193435
(CHEMBL3895475)Show InChI InChI=1S/C20H23ClN2OS/c1-22(14-16-8-10-17(21)11-9-16)12-4-5-13-23-18-6-2-3-7-19(18)25-15-20(23)24/h2-3,6-11H,4-5,12-15H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Trieste
Curated by ChEMBL
| Assay Description
Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting method |
Eur J Med Chem 121: 712-726 (2016)
Article DOI: 10.1016/j.ejmech.2016.06.001
BindingDB Entry DOI: 10.7270/Q2222WR9 |
More data for this
Ligand-Target Pair | |
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