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BDBM50049563 5-amino-2,4(Bis-4-cyclopropylmethyl-10,17-dihydroxy-(1S,5R,13R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one) imidazole::CHEMBL299772

SMILES: NC1=NC(=N[C@]11CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45)[C@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45

InChI Key: InChIKey=UPCDLAYRPHHNOB-DQSJYHHLSA-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 = 50049563   
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


(GUINEA PIG)
BDBM50049563
PNG
(5-amino-2,4(Bis-4-cyclopropylmethyl-10,17-dihydrox...)
Show SMILES NC1=NC(=N[C@]11CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45)[C@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45 |c:3,t:1,TLB:24:23:8:28.12.11,49:48:33:53.37.36|
Show InChI InChI=1S/C42H50N6O6/c43-35-40(10-12-42(52)28-18-24-6-8-26(50)32-30(24)38(42,34(40)54-32)14-16-48(28)20-22-3-4-22)46-36(45-35)39(44)9-11-41(51)27-17-23-5-7-25(49)31-29(23)37(41,33(39)53-31)13-15-47(27)19-21-1-2-21/h5-8,21-22,27-28,33-34,49-52H,1-4,9-20,44H2,(H2,43,45,46)/t27-,28-,33-,34-,37?,38?,39+,40+,41-,42-/m1/s1
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
0.980n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 in Guinea pig brain membranes


J Med Chem 39: 1816-22 (1996)


Article DOI: 10.1021/jm950807f
BindingDB Entry DOI: 10.7270/Q20865Z8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50049563
PNG
(5-amino-2,4(Bis-4-cyclopropylmethyl-10,17-dihydrox...)
Show SMILES NC1=NC(=N[C@]11CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45)[C@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45 |c:3,t:1,TLB:24:23:8:28.12.11,49:48:33:53.37.36|
Show InChI InChI=1S/C42H50N6O6/c43-35-40(10-12-42(52)28-18-24-6-8-26(50)32-30(24)38(42,34(40)54-32)14-16-48(28)20-22-3-4-22)46-36(45-35)39(44)9-11-41(51)27-17-23-5-7-25(49)31-29(23)37(41,33(39)53-31)13-15-47(27)19-21-1-2-21/h5-8,21-22,27-28,33-34,49-52H,1-4,9-20,44H2,(H2,43,45,46)/t27-,28-,33-,34-,37?,38?,39+,40+,41-,42-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
88n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Kappa Opioid receptor in Guinea pig brain membranes


J Med Chem 39: 1816-22 (1996)


Article DOI: 10.1021/jm950807f
BindingDB Entry DOI: 10.7270/Q20865Z8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50049563
PNG
(5-amino-2,4(Bis-4-cyclopropylmethyl-10,17-dihydrox...)
Show SMILES NC1=NC(=N[C@]11CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45)[C@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1C2(CCN3CC1CC1)c45 |c:3,t:1,TLB:24:23:8:28.12.11,49:48:33:53.37.36|
Show InChI InChI=1S/C42H50N6O6/c43-35-40(10-12-42(52)28-18-24-6-8-26(50)32-30(24)38(42,34(40)54-32)14-16-48(28)20-22-3-4-22)46-36(45-35)39(44)9-11-41(51)27-17-23-5-7-25(49)31-29(23)37(41,33(39)53-31)13-15-47(27)19-21-1-2-21/h5-8,21-22,27-28,33-34,49-52H,1-4,9-20,44H2,(H2,43,45,46)/t27-,28-,33-,34-,37?,38?,39+,40+,41-,42-/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
183n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity against Delta Opioid receptor in Guinea pig brain membranes


J Med Chem 39: 1816-22 (1996)


Article DOI: 10.1021/jm950807f
BindingDB Entry DOI: 10.7270/Q20865Z8
More data for this
Ligand-Target Pair