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BDBM50023752 1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzyl)-16-isopropyl-8,11,14,17,20-pentaoxo-9,12,15,18,21-pentaaza-spiro[5.19]pentacosane-22-carbonyl]-pyrrolidine-2-carboxylic acid (1-carbamoyl-4-guanidino-butyl)-amide::CHEMBL2372316

SMILES: [#6]-[#6]-[#8]-c1ccc(-[#6]-[#6@H]-2-[#7]-[#6](=O)-[#6]C3([#6]-[#6]-[#6]-[#6]-[#6]3)[#6]-[#6]-[#6]-[#6](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccccc3)-[#7]-[#6]-2=O)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-2-[#6]-[#6]-[#6]-[#6@@H]-2-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O)cc1

InChI Key: InChIKey=ZUMPOMZMYPMDJG-KUJGFEKRSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50023752   
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
Vasopressin V2 receptor


(Sus scrofa)
BDBM50023752
PNG
(1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
Show InChI InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44-/m0/s1
Reactome pathway
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.5n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


Article DOI: 10.1021/jm00403a001
BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50023752
PNG
(1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
Show InChI InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44-/m0/s1
UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+6n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity of the compound was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in...


J Med Chem 31: 1487-9 (1988)


Article DOI: 10.1021/jm00403a001
BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair
Vasopressin receptor


(Homo sapiens (Human))
BDBM50023752
PNG
(1-[13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzy...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1
Show InChI InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-46(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70E+6n/an/an/an/an/an/an/an/a



Smith Kline & French Laboratories

Curated by ChEMBL


Assay Description
In vitro antagonist activity was measured by inhibition of vasopressin-stimulated adenylate cyclase in renal medullary preparation in human


J Med Chem 31: 1487-9 (1988)


Article DOI: 10.1021/jm00403a001
BindingDB Entry DOI: 10.7270/Q2S46QZN
More data for this
Ligand-Target Pair