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BDBM50066359 CHEMBL3401558

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O

InChI Key: InChIKey=ZTDNIZYKQQFUSZ-HXUHXTSNNA-N

Data: 3 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50066359   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(MOUSE)
BDBM50066359
PNG
(CHEMBL3401558)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/s2
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PC cid
PC sid
UniChem
Article
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1.80n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50066359
PNG
(CHEMBL3401558)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/s2
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4.5n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066359
PNG
(CHEMBL3401558)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.90n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066359
PNG
(CHEMBL3401558)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)C1Cc2ccc(cc2CN1C)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C33H42N4O4/c1-35(2)23-8-6-20-15-25(36(3)18-22(20)14-23)31(39)34-24-10-11-33(40)27-16-21-7-9-26(38)29-28(21)32(33,30(24)41-29)12-13-37(27)17-19-4-5-19/h6-9,14,19,24-25,27,30,38,40H,4-5,10-13,15-18H2,1-3H3,(H,34,39)/t24-,25?,27+,30-,32-,33+/s2
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 11n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair