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BDBM85489 DPhe6,12,Leu14-Bn

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O

InChI Key: InChIKey=MMNQVXYXEKGDDW-RDKCKCDCSA-N

Data: 4 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 4 hits for monomerid = 85489   
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
Gastrin-Releasing peptide


(RAT)
BDBM85489
PNG
(DPhe6,12,Leu14-Bn)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:86.97,78.86,8.12,4.4,31.32,54.62,16.24,63.74,wD:97.106,40.53,106.109,35.36,(25.32,-21.13,;24.29,-19.99,;22.8,-20.38,;24.77,-18.52,;23.74,-17.38,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.25,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;26.61,-7.05,;27.94,-6.28,;29.28,-7.05,;29.28,-8.59,;27.94,-9.36,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.05,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.43,-7.18,;8.32,-8.42,;7.43,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;5.22,4.8,;3.89,5.57,;2.56,4.8,;2.56,3.26,;3.89,2.49,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.68,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.75,6.63,;16.25,6.95,;17.28,5.8,;16.73,8.41,;14.2,9.24,;13.17,10.38,;11.66,10.07,;13.65,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.1,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.12,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.22,;10.01,17.9,;12,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.6,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C80H117N21O17/c1-42(2)33-56(68(83)107)97-76(115)58(35-44(5)6)99-78(117)60(37-48-21-14-11-15-22-48)93-66(106)41-89-79(118)67(45(7)8)101-69(108)46(9)90-75(114)61(38-49-39-87-51-24-17-16-23-50(49)51)100-74(113)55(27-30-63(82)103)96-77(116)59(36-47-19-12-10-13-20-47)92-65(105)40-88-70(109)57(34-43(3)4)98-71(110)52(25-18-32-86-80(84)85)94-73(112)54(26-29-62(81)102)95-72(111)53-28-31-64(104)91-53/h10-17,19-24,39,42-46,52-61,67,87H,18,25-38,40-41H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,107)(H,88,109)(H,89,118)(H,90,114)(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,111)(H,96,116)(H,97,115)(H,98,110)(H,99,117)(H,100,113)(H,101,108)(H4,84,85,86)/t46-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,67-/m0/s1
KEGG

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PubMed
430n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
NMB


(RAT)
BDBM85489
PNG
(DPhe6,12,Leu14-Bn)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:86.97,78.86,8.12,4.4,31.32,54.62,16.24,63.74,wD:97.106,40.53,106.109,35.36,(25.32,-21.13,;24.29,-19.99,;22.8,-20.38,;24.77,-18.52,;23.74,-17.38,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.25,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;26.61,-7.05,;27.94,-6.28,;29.28,-7.05,;29.28,-8.59,;27.94,-9.36,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.05,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.43,-7.18,;8.32,-8.42,;7.43,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;5.22,4.8,;3.89,5.57,;2.56,4.8,;2.56,3.26,;3.89,2.49,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.68,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.75,6.63,;16.25,6.95,;17.28,5.8,;16.73,8.41,;14.2,9.24,;13.17,10.38,;11.66,10.07,;13.65,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.1,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.12,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.22,;10.01,17.9,;12,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.6,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C80H117N21O17/c1-42(2)33-56(68(83)107)97-76(115)58(35-44(5)6)99-78(117)60(37-48-21-14-11-15-22-48)93-66(106)41-89-79(118)67(45(7)8)101-69(108)46(9)90-75(114)61(38-49-39-87-51-24-17-16-23-50(49)51)100-74(113)55(27-30-63(82)103)96-77(116)59(36-47-19-12-10-13-20-47)92-65(105)40-88-70(109)57(34-43(3)4)98-71(110)52(25-18-32-86-80(84)85)94-73(112)54(26-29-62(81)102)95-72(111)53-28-31-64(104)91-53/h10-17,19-24,39,42-46,52-61,67,87H,18,25-38,40-41H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,107)(H,88,109)(H,89,118)(H,90,114)(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,111)(H,96,116)(H,97,115)(H,98,110)(H,99,117)(H,100,113)(H,101,108)(H4,84,85,86)/t46-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,67-/m0/s1
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Bombesin 4


(Frog)
BDBM85489
PNG
(DPhe6,12,Leu14-Bn)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:86.97,78.86,8.12,4.4,31.32,54.62,16.24,63.74,wD:97.106,40.53,106.109,35.36,(25.32,-21.13,;24.29,-19.99,;22.8,-20.38,;24.77,-18.52,;23.74,-17.38,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.25,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;26.61,-7.05,;27.94,-6.28,;29.28,-7.05,;29.28,-8.59,;27.94,-9.36,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.05,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.43,-7.18,;8.32,-8.42,;7.43,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;5.22,4.8,;3.89,5.57,;2.56,4.8,;2.56,3.26,;3.89,2.49,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.68,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.75,6.63,;16.25,6.95,;17.28,5.8,;16.73,8.41,;14.2,9.24,;13.17,10.38,;11.66,10.07,;13.65,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.1,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.12,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.22,;10.01,17.9,;12,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.6,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C80H117N21O17/c1-42(2)33-56(68(83)107)97-76(115)58(35-44(5)6)99-78(117)60(37-48-21-14-11-15-22-48)93-66(106)41-89-79(118)67(45(7)8)101-69(108)46(9)90-75(114)61(38-49-39-87-51-24-17-16-23-50(49)51)100-74(113)55(27-30-63(82)103)96-77(116)59(36-47-19-12-10-13-20-47)92-65(105)40-88-70(109)57(34-43(3)4)98-71(110)52(25-18-32-86-80(84)85)94-73(112)54(26-29-62(81)102)95-72(111)53-28-31-64(104)91-53/h10-17,19-24,39,42-46,52-61,67,87H,18,25-38,40-41H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,107)(H,88,109)(H,89,118)(H,90,114)(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,111)(H,96,116)(H,97,115)(H,98,110)(H,99,117)(H,100,113)(H,101,108)(H4,84,85,86)/t46-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,67-/m0/s1
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2.51E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
BRS3


(Homo sapiens (Human))
BDBM85489
PNG
(DPhe6,12,Leu14-Bn)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:86.97,78.86,8.12,4.4,31.32,54.62,16.24,63.74,wD:97.106,40.53,106.109,35.36,(25.32,-21.13,;24.29,-19.99,;22.8,-20.38,;24.77,-18.52,;23.74,-17.38,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;30.25,-14.64,;28.26,-16.42,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;26.61,-7.05,;27.94,-6.28,;29.28,-7.05,;29.28,-8.59,;27.94,-9.36,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.05,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.43,-7.18,;8.32,-8.42,;7.43,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;5.22,4.8,;3.89,5.57,;2.56,4.8,;2.56,3.26,;3.89,2.49,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.68,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.75,6.63,;16.25,6.95,;17.28,5.8,;16.73,8.41,;14.2,9.24,;13.17,10.38,;11.66,10.07,;13.65,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.1,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.12,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.22,;10.01,17.9,;12,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.6,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C80H117N21O17/c1-42(2)33-56(68(83)107)97-76(115)58(35-44(5)6)99-78(117)60(37-48-21-14-11-15-22-48)93-66(106)41-89-79(118)67(45(7)8)101-69(108)46(9)90-75(114)61(38-49-39-87-51-24-17-16-23-50(49)51)100-74(113)55(27-30-63(82)103)96-77(116)59(36-47-19-12-10-13-20-47)92-65(105)40-88-70(109)57(34-43(3)4)98-71(110)52(25-18-32-86-80(84)85)94-73(112)54(26-29-62(81)102)95-72(111)53-28-31-64(104)91-53/h10-17,19-24,39,42-46,52-61,67,87H,18,25-38,40-41H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,107)(H,88,109)(H,89,118)(H,90,114)(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,111)(H,96,116)(H,97,115)(H,98,110)(H,99,117)(H,100,113)(H,101,108)(H4,84,85,86)/t46-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,67-/m0/s1
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PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
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Ligand-Target Pair