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BDBM50103475 Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2::Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I125,N3)-NH2

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(CCCCC1)SCCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O

InChI Key: InChIKey=QCTGMXVVKPQUMV-GUHRCSLCSA-N

Data: 1 KI  1 IC50  2 Kd

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 4 hits for monomerid = 50103475   
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)
BDBM50103475
PNG
(Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2 | Pm...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(CCCCC1)SCCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O
Show InChI InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38?,39?,40-,41-,42-,43?,47-,48-/m0/s1
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Article
PubMed
0.300n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity towards OT receptor in CHO cells expressing the human OT receptor


J Med Chem 44: 3022-30 (2001)


Article DOI: 10.1021/jm010125u
BindingDB Entry DOI: 10.7270/Q29S1Q9F
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50103475
PNG
(Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2 | Pm...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(CCCCC1)SCCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O
Show InChI InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38?,39?,40-,41-,42-,43?,47-,48-/m0/s1
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PubMed
n/an/an/a 0.25n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Dissociation constant value of the compound was determined for human OT-receptor


J Med Chem 44: 3022-30 (2001)


Article DOI: 10.1021/jm010125u
BindingDB Entry DOI: 10.7270/Q29S1Q9F
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50103475
PNG
(Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2 | Pm...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(CCCCC1)SCCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O
Show InChI InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38?,39?,40-,41-,42-,43?,47-,48-/m0/s1
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Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Ability to inhibit OT-induced inositol phosphate accumulation was determined in CHO cells expressing the human OT receptor


J Med Chem 44: 3022-30 (2001)


Article DOI: 10.1021/jm010125u
BindingDB Entry DOI: 10.7270/Q29S1Q9F
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50103475
PNG
(Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2 | Pm...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(CCCCC1)SCCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O
Show InChI InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38?,39?,40-,41-,42-,43?,47-,48-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.25n/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Dissociation constant value of the compound was determined for human OT-receptor


J Med Chem 44: 3022-30 (2001)


Article DOI: 10.1021/jm010125u
BindingDB Entry DOI: 10.7270/Q29S1Q9F
More data for this
Ligand-Target Pair