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BDBM50044871 22-cyclopropylmethyl-7-(1-iminopentylaminomethyl)-(2S)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

SMILES: CCCCC(=N)NCc1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O

InChI Key: InChIKey=LHABVQRHEYQPMS-CSNANGCCSA-N

Data: 3 KI

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 3 hits for monomerid = 50044871   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50044871
PNG
(22-cyclopropylmethyl-7-(1-iminopentylaminomethyl)-...)
Show SMILES CCCCC(=N)NCc1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H38N4O3/c1-2-3-4-26(33)34-16-19-7-9-23-21(13-19)22-15-32(38)25-14-20-8-10-24(37)29-27(20)31(32,30(39-29)28(22)35-23)11-12-36(25)17-18-5-6-18/h7-10,13,18,25,30,35,37-38H,2-6,11-12,14-17H2,1H3,(H2,33,34)/t25?,30?,31-,32+/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
0.0610n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for k opioid receptor was determined using [3H]U-69593 radioligand in Guinea pig brain membranes


J Med Chem 36: 179-80 (1993)


BindingDB Entry DOI: 10.7270/Q2Z60PPM
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50044871
PNG
(22-cyclopropylmethyl-7-(1-iminopentylaminomethyl)-...)
Show SMILES CCCCC(=N)NCc1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H38N4O3/c1-2-3-4-26(33)34-16-19-7-9-23-21(13-19)22-15-32(38)25-14-20-8-10-24(37)29-27(20)31(32,30(39-29)28(22)35-23)11-12-36(25)17-18-5-6-18/h7-10,13,18,25,30,35,37-38H,2-6,11-12,14-17H2,1H3,(H2,33,34)/t25?,30?,31-,32+/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
3.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor was determined using radioligand [3H][D-Ala2,MePhe4,Gly-ol6]enkephalin (DAMGO) in Guinea pig brain membranes.


J Med Chem 36: 179-80 (1993)


BindingDB Entry DOI: 10.7270/Q2Z60PPM
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50044871
PNG
(22-cyclopropylmethyl-7-(1-iminopentylaminomethyl)-...)
Show SMILES CCCCC(=N)NCc1ccc2[nH]c3C4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:16:17:29:21.27.26,35:18:29:21.27.26|
Show InChI InChI=1S/C32H38N4O3/c1-2-3-4-26(33)34-16-19-7-9-23-21(13-19)22-15-32(38)25-14-20-8-10-24(37)29-27(20)31(32,30(39-29)28(22)35-23)11-12-36(25)17-18-5-6-18/h7-10,13,18,25,30,35,37-38H,2-6,11-12,14-17H2,1H3,(H2,33,34)/t25?,30?,31-,32+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
5.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor was determined using radioligand [3H]DPDPE in Guinea pig brain membranes.


J Med Chem 36: 179-80 (1993)


BindingDB Entry DOI: 10.7270/Q2Z60PPM
More data for this
Ligand-Target Pair