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BDBM50044745 CHEMBL3354576

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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

InChI Key: InChIKey=NJVNZTVLLAAHAG-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 = 50044745   
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)
BDBM50044745
PNG
(CHEMBL3354576)
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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(11-12-33(45)57)40(63)53-32(21-34(46)58)41(64)52-29(13-17-69-18-14-36(60)49-31(42(65)54-38)20-26-7-9-27(56)10-8-26)44(67)55(15-16-68-5)23-37(61)50-30(19-24(2)3)39(62)48-22-35(47)59/h7-10,24-25,28-32,38,56H,6,11-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.160n/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))
BDBM50044745
PNG
(CHEMBL3354576)
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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(11-12-33(45)57)40(63)53-32(21-34(46)58)41(64)52-29(13-17-69-18-14-36(60)49-31(42(65)54-38)20-26-7-9-27(56)10-8-26)44(67)55(15-16-68-5)23-37(61)50-30(19-24(2)3)39(62)48-22-35(47)59/h7-10,24-25,28-32,38,56H,6,11-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 52n/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))
BDBM50044745
PNG
(CHEMBL3354576)
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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(11-12-33(45)57)40(63)53-32(21-34(46)58)41(64)52-29(13-17-69-18-14-36(60)49-31(42(65)54-38)20-26-7-9-27(56)10-8-26)44(67)55(15-16-68-5)23-37(61)50-30(19-24(2)3)39(62)48-22-35(47)59/h7-10,24-25,28-32,38,56H,6,11-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 830n/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))
BDBM50044745
PNG
(CHEMBL3354576)
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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(11-12-33(45)57)40(63)53-32(21-34(46)58)41(64)52-29(13-17-69-18-14-36(60)49-31(42(65)54-38)20-26-7-9-27(56)10-8-26)44(67)55(15-16-68-5)23-37(61)50-30(19-24(2)3)39(62)48-22-35(47)59/h7-10,24-25,28-32,38,56H,6,11-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
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))
BDBM50044745
PNG
(CHEMBL3354576)
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(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C44H69N11O13S/c1-6-25(4)38-43(66)51-28(11-12-33(45)57)40(63)53-32(21-34(46)58)41(64)52-29(13-17-69-18-14-36(60)49-31(42(65)54-38)20-26-7-9-27(56)10-8-26)44(67)55(15-16-68-5)23-37(61)50-30(19-24(2)3)39(62)48-22-35(47)59/h7-10,24-25,28-32,38,56H,6,11-23H2,1-5H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,65)/t25-,28-,29-,30-,31-,32-,38-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 990n/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