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BDBM50044741 CHEMBL3354580

SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

InChI Key: InChIKey=FKIJQOWAABLREG-FRGVEXLJSA-N

Data: 1 IC50  4 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 5 hits for monomerid = 50044741   
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
Oxytocin receptor


(HEK293)
BDBM50044741
PNG
(CHEMBL3354580)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.130n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human oxytocin receptor expressed in CHO-K1 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50044741
PNG
(CHEMBL3354580)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 150n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50044741
PNG
(CHEMBL3354580)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044741
PNG
(CHEMBL3354580)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50044741
PNG
(CHEMBL3354580)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-5-25(4)38-43(67)51-28(11-12-33(45)58)40(64)53-32(21-34(46)59)41(65)52-29(13-17-69-18-14-36(61)49-31(42(66)54-38)20-26-7-9-27(57)10-8-26)44(68)55(15-6-16-56)23-37(62)50-30(19-24(2)3)39(63)48-22-35(47)60/h7-10,24-25,28-32,38,56-57H,5-6,11-23H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,67)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay


J Med Chem 57: 5306-17 (2014)


Article DOI: 10.1021/jm500365s
BindingDB Entry DOI: 10.7270/Q2WD426V
More data for this
Ligand-Target Pair