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BDBM50122866 22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoethyl)-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::CHEMBL107655

SMILES: CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O

InChI Key: InChIKey=UWPULSYJZRDDKB-CHWFHOFGSA-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 = 50122866   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
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4.80n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]DAMGO from human recombinant Opioid receptor mu 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50122866
PNG
(22-cyclopropylmethyl-7-(4-butylaminocarbonylaminoe...)
Show SMILES CCCCNC(=O)NCCc1ccc2[nH]c3[C@@H]4Oc5c6c(CC7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |TLB:18:19:31:23.29.28,37:20:31:23.29.28|
Show InChI InChI=1S/C33H40N4O4/c1-2-3-12-34-31(39)35-13-10-19-6-8-24-22(15-19)23-17-33(40)26-16-21-7-9-25(38)29-27(21)32(33,30(41-29)28(23)36-24)11-14-37(26)18-20-4-5-20/h6-9,15,20,26,30,36,38,40H,2-5,10-14,16-18H2,1H3,(H2,34,35,39)/t26?,30-,32-,33+/m0/s1
PDB

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Article
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6.30n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells


J Med Chem 46: 314-7 (2003)


Article DOI: 10.1021/jm020997b
BindingDB Entry DOI: 10.7270/Q2PK0GW4
More data for this
Ligand-Target Pair