Found 11 hits Enz. Inhib. hit(s) with all data for entry = 4785 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
(Rattus norvegicus (rat)) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
Reactome pathway
KEGG
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| PDB
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
Reactome pathway
KEGG
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| PDB
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | 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
Reactome pathway
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM21025
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1 | PDB
Reactome pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM21025
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1 | PDB
Reactome pathway
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PC cid
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| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50209301
((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N...)Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H37N5O5/c1-17(2)24(25(30)35)32-26(36)22(16-18-7-4-3-5-8-18)31-27(37)23-9-6-14-33(23)28(38)21(29)15-19-10-12-20(34)13-11-19/h3-5,7-8,10-13,17,21-24,34H,6,9,14-16,29H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)/t21-,22-,23-,24-/m0/s1 | PDB
Reactome pathway
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| 16.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50044896
(CHEMBL162564 | Morphiceptin | Tyr-Pro-D-Phe-Pro-NH...)Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(N)=O Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21?,22-,23?,24?/m1/s1 | PDB
Reactome pathway
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| 34.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50209301
((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N...)Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H37N5O5/c1-17(2)24(25(30)35)32-26(36)22(16-18-7-4-3-5-8-18)31-27(37)23-9-6-14-33(23)28(38)21(29)15-19-10-12-20(34)13-11-19/h3-5,7-8,10-13,17,21-24,34H,6,9,14-16,29H2,1-2H3,(H2,30,35)(H,31,37)(H,32,36)/t21-,22-,23-,24-/m0/s1 | PDB
Reactome pathway
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PC sid
UniChem
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50044896
(CHEMBL162564 | Morphiceptin | Tyr-Pro-D-Phe-Pro-NH...)Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(N)=O Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21?,22-,23?,24?/m1/s1 | PDB
Reactome pathway
KEGG
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UniChem
Similars
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| 63 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM21008
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1 | PDB
Reactome pathway
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| 490 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM82064
(CAS_79805-24-6 | NSC_16219643 | beta-Casomorphin)Show SMILES NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O Show InChI InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36) | PDB
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| 1.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Burroughs Wellcome Company
Curated by PDSP Ki Database
| |
Mol Pharmacol 31: 326-33 (1987)
BindingDB Entry DOI: 10.7270/Q279435W |
More data for this
Ligand-Target Pair | |
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