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BDBM86209 Atosiban::CAS_90779-69-4::NSC_0

SMILES: CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1

InChI Key: InChIKey=VWXRQYYUEIYXCZ-UHFFFAOYSA-N

Data: 6 KI

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 6 hits for monomerid = 86209   
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 V1a receptor


(Homo sapiens (Human))
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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3.5n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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27n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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76n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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81n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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657n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM86209
PNG
(Atosiban | CAS_90779-69-4 | NSC_0)
Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)
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954n/an/an/an/an/an/an/an/a



LCG Bioscience

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 253-61 (2003)


Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT
More data for this
Ligand-Target Pair