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BDBM50044736 CHEMBL3354583

SMILES: [H][C@]1(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

InChI Key: InChIKey=RQQQXQVWMJKXNQ-UNGLXHEOSA-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 = 50044736   
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)
BDBM50044736
PNG
(CHEMBL3354583)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.230n/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))
BDBM50044736
PNG
(CHEMBL3354583)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 2.00E+3n/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 V1a receptor


(Homo sapiens (Human))
BDBM50044736
PNG
(CHEMBL3354583)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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))
BDBM50044736
PNG
(CHEMBL3354583)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/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
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50044736
PNG
(CHEMBL3354583)
Show SMILES CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
Show InChI InChI=1S/C45H71N11O11S/c1-6-8-18-56(24-38(61)51-30(20-26(3)4)40(62)49-23-36(48)59)45(67)33-25-68-19-12-15-37(60)50-31(21-28-13-10-9-11-14-28)43(65)55-39(27(5)7-2)44(66)52-29(16-17-34(46)57)41(63)53-32(22-35(47)58)42(64)54-33/h9-11,13-14,26-27,29-33,39H,6-8,12,15-25H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,66)(H,53,63)(H,54,64)(H,55,65)/t27-,29-,30-,31-,32-,33-,39-/m0/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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