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BDBM50300356 (S)-2-((S)-1-((2S,8S,11R,14S)-14-amino-8-benzyl-11-(3-(diisothiocyanatoamino)propyl)-2-(4-hydroxybenzyl)-15-(4-hydroxyphenyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)pyrrolidine-2-carboxamido)-3-hydroxypropanoic acid::CHEMBL584993

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O

InChI Key: InChIKey=KAIURMDWXDWNLH-PQVJJDQFSA-N

Data: 3 IC50

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 = 50300356   
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))
BDBM50300356
PNG
((S)-2-((S)-1-((2S,8S,11R,14S)-14-amino-8-benzyl-11...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1S/C44H52N10O11S2/c45-32(20-28-10-14-30(56)15-11-28)39(59)50-33(8-4-19-54(47-25-66)48-26-67)41(61)51-34(21-27-6-2-1-3-7-27)40(60)46-23-38(58)49-35(22-29-12-16-31(57)17-13-29)43(63)53-18-5-9-37(53)42(62)52-36(24-55)44(64)65/h1-3,6-7,10-17,32-37,55-57H,4-5,8-9,18-24,45H2,(H,46,60)(H,49,58)(H,50,59)(H,51,61)(H,52,62)(H,64,65)/t32-,33+,34-,35-,36-,37-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from delta opioid receptor expressed in CHO cells after 90 mins by scintillation counting


J Med Chem 52: 7372-5 (2009)


Article DOI: 10.1021/jm9007592
BindingDB Entry DOI: 10.7270/Q2K64J5B
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50300356
PNG
((S)-2-((S)-1-((2S,8S,11R,14S)-14-amino-8-benzyl-11...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1S/C44H52N10O11S2/c45-32(20-28-10-14-30(56)15-11-28)39(59)50-33(8-4-19-54(47-25-66)48-26-67)41(61)51-34(21-27-6-2-1-3-7-27)40(60)46-23-38(58)49-35(22-29-12-16-31(57)17-13-29)43(63)53-18-5-9-37(53)42(62)52-36(24-55)44(64)65/h1-3,6-7,10-17,32-37,55-57H,4-5,8-9,18-24,45H2,(H,46,60)(H,49,58)(H,50,59)(H,51,61)(H,52,62)(H,64,65)/t32-,33+,34-,35-,36-,37-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of beta-[3H]FNA from mu opioid receptor in guinea pig brain membrane


J Med Chem 52: 7372-5 (2009)


Article DOI: 10.1021/jm9007592
BindingDB Entry DOI: 10.7270/Q2K64J5B
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50300356
PNG
((S)-2-((S)-1-((2S,8S,11R,14S)-14-amino-8-benzyl-11...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O |r|
Show InChI InChI=1S/C44H52N10O11S2/c45-32(20-28-10-14-30(56)15-11-28)39(59)50-33(8-4-19-54(47-25-66)48-26-67)41(61)51-34(21-27-6-2-1-3-7-27)40(60)46-23-38(58)49-35(22-29-12-16-31(57)17-13-29)43(63)53-18-5-9-37(53)42(62)52-36(24-55)44(64)65/h1-3,6-7,10-17,32-37,55-57H,4-5,8-9,18-24,45H2,(H,46,60)(H,49,58)(H,50,59)(H,51,61)(H,52,62)(H,64,65)/t32-,33+,34-,35-,36-,37-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.810n/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting


J Med Chem 52: 7372-5 (2009)


Article DOI: 10.1021/jm9007592
BindingDB Entry DOI: 10.7270/Q2K64J5B
More data for this
Ligand-Target Pair