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BDBM85497 Alytesin::CAS_31078-12-3

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O

InChI Key: InChIKey=ISGGITPLKHZHOL-TXYKKBLVSA-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 = 85497   
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
Bombesin 4


(Frog)
BDBM85497
PNG
(Alytesin | CAS_31078-12-3)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O |wU:99.104,8.12,53.61,4.4,30.31,16.23,wD:70.77,39.52,78.88,62.65,93.95,34.35,(25.85,-22.32,;26.33,-20.86,;25.3,-19.71,;25.78,-18.25,;24.75,-17.1,;25.23,-15.64,;26.74,-15.32,;27.76,-16.46,;27.21,-13.85,;28.72,-13.54,;29.75,-14.68,;31.26,-14.37,;29.27,-16.15,;26.19,-12.71,;26.66,-11.24,;28.17,-10.93,;25.64,-10.1,;26.11,-8.63,;27.62,-8.32,;28.76,-9.35,;30.1,-8.58,;29.78,-7.07,;28.25,-6.91,;24.13,-10.42,;23.1,-9.27,;23.58,-7.81,;21.59,-9.59,;20.56,-8.44,;19.06,-8.76,;18.58,-10.22,;18.03,-7.61,;16.52,-7.93,;15.49,-6.78,;15.97,-5.32,;13.99,-7.1,;13.51,-8.57,;12.96,-5.96,;11.45,-6.27,;10.97,-7.74,;10.42,-5.13,;8.92,-5.44,;8.44,-6.91,;9.34,-8.15,;8.44,-9.39,;6.98,-8.92,;5.65,-9.69,;4.31,-8.92,;4.31,-7.38,;5.65,-6.61,;6.98,-7.38,;10.9,-3.66,;9.87,-2.52,;8.37,-2.83,;10.35,-1.05,;11.86,-.73,;12.34,.73,;13.84,1.05,;14.32,2.51,;14.87,-.1,;9.32,.09,;9.8,1.56,;11.31,1.88,;8.77,2.7,;9.25,4.17,;8.22,5.31,;6.72,5,;8.7,6.78,;7.67,7.92,;8.15,9.39,;9.66,9.71,;7.12,10.53,;5.62,10.22,;4.59,11.36,;3.08,11.05,;5.07,12.83,;7.6,12,;9.11,12.32,;10.14,11.17,;9.59,13.78,;8.56,14.93,;9.04,16.39,;8.01,17.54,;8.49,19,;7.46,20.15,;7.94,21.61,;5.95,19.83,;11.09,14.1,;11.57,15.56,;10.54,16.71,;13.08,15.88,;13.56,17.34,;15.06,17.66,;16.09,16.51,;15.54,19.12,;14.64,20.37,;15.55,21.62,;17.01,21.14,;18.26,22.04,;17.01,19.6,;7.27,2.39,;6.79,.92,;6.24,3.53,;18.51,-6.15,;20.01,-5.83,;17.48,-5,;23.24,-17.42,;22.76,-18.88,;22.21,-16.27,)|
Show InChI InChI=1S/C68H106N22O17S/c1-33(2)23-46(86-61(101)43(15-12-21-74-68(71)72)82-52(94)29-76-59(99)44-17-19-51(93)81-44)60(100)77-31-54(96)89-56(37(8)91)67(107)85-45(16-18-50(69)92)62(102)88-48(25-38-27-75-41-14-11-10-13-40(38)41)63(103)80-36(7)58(98)90-55(35(5)6)66(106)78-30-53(95)83-49(26-39-28-73-32-79-39)65(105)87-47(24-34(3)4)64(104)84-42(57(70)97)20-22-108-9/h10-11,13-14,27-28,32-37,42-49,55-56,75,91H,12,15-26,29-31H2,1-9H3,(H2,69,92)(H2,70,97)(H,73,79)(H,76,99)(H,77,100)(H,78,106)(H,80,103)(H,81,93)(H,82,94)(H,83,95)(H,84,104)(H,85,107)(H,86,101)(H,87,105)(H,88,102)(H,89,96)(H,90,98)(H4,71,72,74)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1
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PC sid
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Article
PubMed
32n/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
Gastrin-Releasing peptide


(RAT)
BDBM85497
PNG
(Alytesin | CAS_31078-12-3)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O |wU:99.104,8.12,53.61,4.4,30.31,16.23,wD:70.77,39.52,78.88,62.65,93.95,34.35,(25.85,-22.32,;26.33,-20.86,;25.3,-19.71,;25.78,-18.25,;24.75,-17.1,;25.23,-15.64,;26.74,-15.32,;27.76,-16.46,;27.21,-13.85,;28.72,-13.54,;29.75,-14.68,;31.26,-14.37,;29.27,-16.15,;26.19,-12.71,;26.66,-11.24,;28.17,-10.93,;25.64,-10.1,;26.11,-8.63,;27.62,-8.32,;28.76,-9.35,;30.1,-8.58,;29.78,-7.07,;28.25,-6.91,;24.13,-10.42,;23.1,-9.27,;23.58,-7.81,;21.59,-9.59,;20.56,-8.44,;19.06,-8.76,;18.58,-10.22,;18.03,-7.61,;16.52,-7.93,;15.49,-6.78,;15.97,-5.32,;13.99,-7.1,;13.51,-8.57,;12.96,-5.96,;11.45,-6.27,;10.97,-7.74,;10.42,-5.13,;8.92,-5.44,;8.44,-6.91,;9.34,-8.15,;8.44,-9.39,;6.98,-8.92,;5.65,-9.69,;4.31,-8.92,;4.31,-7.38,;5.65,-6.61,;6.98,-7.38,;10.9,-3.66,;9.87,-2.52,;8.37,-2.83,;10.35,-1.05,;11.86,-.73,;12.34,.73,;13.84,1.05,;14.32,2.51,;14.87,-.1,;9.32,.09,;9.8,1.56,;11.31,1.88,;8.77,2.7,;9.25,4.17,;8.22,5.31,;6.72,5,;8.7,6.78,;7.67,7.92,;8.15,9.39,;9.66,9.71,;7.12,10.53,;5.62,10.22,;4.59,11.36,;3.08,11.05,;5.07,12.83,;7.6,12,;9.11,12.32,;10.14,11.17,;9.59,13.78,;8.56,14.93,;9.04,16.39,;8.01,17.54,;8.49,19,;7.46,20.15,;7.94,21.61,;5.95,19.83,;11.09,14.1,;11.57,15.56,;10.54,16.71,;13.08,15.88,;13.56,17.34,;15.06,17.66,;16.09,16.51,;15.54,19.12,;14.64,20.37,;15.55,21.62,;17.01,21.14,;18.26,22.04,;17.01,19.6,;7.27,2.39,;6.79,.92,;6.24,3.53,;18.51,-6.15,;20.01,-5.83,;17.48,-5,;23.24,-17.42,;22.76,-18.88,;22.21,-16.27,)|
Show InChI InChI=1S/C68H106N22O17S/c1-33(2)23-46(86-61(101)43(15-12-21-74-68(71)72)82-52(94)29-76-59(99)44-17-19-51(93)81-44)60(100)77-31-54(96)89-56(37(8)91)67(107)85-45(16-18-50(69)92)62(102)88-48(25-38-27-75-41-14-11-10-13-40(38)41)63(103)80-36(7)58(98)90-55(35(5)6)66(106)78-30-53(95)83-49(26-39-28-73-32-79-39)65(105)87-47(24-34(3)4)64(104)84-42(57(70)97)20-22-108-9/h10-11,13-14,27-28,32-37,42-49,55-56,75,91H,12,15-26,29-31H2,1-9H3,(H2,69,92)(H2,70,97)(H,73,79)(H,76,99)(H,77,100)(H,78,106)(H,80,103)(H,81,93)(H,82,94)(H,83,95)(H,84,104)(H,85,107)(H,86,101)(H,87,105)(H,88,102)(H,89,96)(H,90,98)(H4,71,72,74)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1
KEGG

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PC sid
UniChem

Similars

Article
PubMed
62n/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)
BDBM85497
PNG
(Alytesin | CAS_31078-12-3)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O |wU:99.104,8.12,53.61,4.4,30.31,16.23,wD:70.77,39.52,78.88,62.65,93.95,34.35,(25.85,-22.32,;26.33,-20.86,;25.3,-19.71,;25.78,-18.25,;24.75,-17.1,;25.23,-15.64,;26.74,-15.32,;27.76,-16.46,;27.21,-13.85,;28.72,-13.54,;29.75,-14.68,;31.26,-14.37,;29.27,-16.15,;26.19,-12.71,;26.66,-11.24,;28.17,-10.93,;25.64,-10.1,;26.11,-8.63,;27.62,-8.32,;28.76,-9.35,;30.1,-8.58,;29.78,-7.07,;28.25,-6.91,;24.13,-10.42,;23.1,-9.27,;23.58,-7.81,;21.59,-9.59,;20.56,-8.44,;19.06,-8.76,;18.58,-10.22,;18.03,-7.61,;16.52,-7.93,;15.49,-6.78,;15.97,-5.32,;13.99,-7.1,;13.51,-8.57,;12.96,-5.96,;11.45,-6.27,;10.97,-7.74,;10.42,-5.13,;8.92,-5.44,;8.44,-6.91,;9.34,-8.15,;8.44,-9.39,;6.98,-8.92,;5.65,-9.69,;4.31,-8.92,;4.31,-7.38,;5.65,-6.61,;6.98,-7.38,;10.9,-3.66,;9.87,-2.52,;8.37,-2.83,;10.35,-1.05,;11.86,-.73,;12.34,.73,;13.84,1.05,;14.32,2.51,;14.87,-.1,;9.32,.09,;9.8,1.56,;11.31,1.88,;8.77,2.7,;9.25,4.17,;8.22,5.31,;6.72,5,;8.7,6.78,;7.67,7.92,;8.15,9.39,;9.66,9.71,;7.12,10.53,;5.62,10.22,;4.59,11.36,;3.08,11.05,;5.07,12.83,;7.6,12,;9.11,12.32,;10.14,11.17,;9.59,13.78,;8.56,14.93,;9.04,16.39,;8.01,17.54,;8.49,19,;7.46,20.15,;7.94,21.61,;5.95,19.83,;11.09,14.1,;11.57,15.56,;10.54,16.71,;13.08,15.88,;13.56,17.34,;15.06,17.66,;16.09,16.51,;15.54,19.12,;14.64,20.37,;15.55,21.62,;17.01,21.14,;18.26,22.04,;17.01,19.6,;7.27,2.39,;6.79,.92,;6.24,3.53,;18.51,-6.15,;20.01,-5.83,;17.48,-5,;23.24,-17.42,;22.76,-18.88,;22.21,-16.27,)|
Show InChI InChI=1S/C68H106N22O17S/c1-33(2)23-46(86-61(101)43(15-12-21-74-68(71)72)82-52(94)29-76-59(99)44-17-19-51(93)81-44)60(100)77-31-54(96)89-56(37(8)91)67(107)85-45(16-18-50(69)92)62(102)88-48(25-38-27-75-41-14-11-10-13-40(38)41)63(103)80-36(7)58(98)90-55(35(5)6)66(106)78-30-53(95)83-49(26-39-28-73-32-79-39)65(105)87-47(24-34(3)4)64(104)84-42(57(70)97)20-22-108-9/h10-11,13-14,27-28,32-37,42-49,55-56,75,91H,12,15-26,29-31H2,1-9H3,(H2,69,92)(H2,70,97)(H,73,79)(H,76,99)(H,77,100)(H,78,106)(H,80,103)(H,81,93)(H,82,94)(H,83,95)(H,84,104)(H,85,107)(H,86,101)(H,87,105)(H,88,102)(H,89,96)(H,90,98)(H4,71,72,74)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1
Reactome pathway
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PubMed
460n/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))
BDBM85497
PNG
(Alytesin | CAS_31078-12-3)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)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](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(C)C)C(N)=O |wU:99.104,8.12,53.61,4.4,30.31,16.23,wD:70.77,39.52,78.88,62.65,93.95,34.35,(25.85,-22.32,;26.33,-20.86,;25.3,-19.71,;25.78,-18.25,;24.75,-17.1,;25.23,-15.64,;26.74,-15.32,;27.76,-16.46,;27.21,-13.85,;28.72,-13.54,;29.75,-14.68,;31.26,-14.37,;29.27,-16.15,;26.19,-12.71,;26.66,-11.24,;28.17,-10.93,;25.64,-10.1,;26.11,-8.63,;27.62,-8.32,;28.76,-9.35,;30.1,-8.58,;29.78,-7.07,;28.25,-6.91,;24.13,-10.42,;23.1,-9.27,;23.58,-7.81,;21.59,-9.59,;20.56,-8.44,;19.06,-8.76,;18.58,-10.22,;18.03,-7.61,;16.52,-7.93,;15.49,-6.78,;15.97,-5.32,;13.99,-7.1,;13.51,-8.57,;12.96,-5.96,;11.45,-6.27,;10.97,-7.74,;10.42,-5.13,;8.92,-5.44,;8.44,-6.91,;9.34,-8.15,;8.44,-9.39,;6.98,-8.92,;5.65,-9.69,;4.31,-8.92,;4.31,-7.38,;5.65,-6.61,;6.98,-7.38,;10.9,-3.66,;9.87,-2.52,;8.37,-2.83,;10.35,-1.05,;11.86,-.73,;12.34,.73,;13.84,1.05,;14.32,2.51,;14.87,-.1,;9.32,.09,;9.8,1.56,;11.31,1.88,;8.77,2.7,;9.25,4.17,;8.22,5.31,;6.72,5,;8.7,6.78,;7.67,7.92,;8.15,9.39,;9.66,9.71,;7.12,10.53,;5.62,10.22,;4.59,11.36,;3.08,11.05,;5.07,12.83,;7.6,12,;9.11,12.32,;10.14,11.17,;9.59,13.78,;8.56,14.93,;9.04,16.39,;8.01,17.54,;8.49,19,;7.46,20.15,;7.94,21.61,;5.95,19.83,;11.09,14.1,;11.57,15.56,;10.54,16.71,;13.08,15.88,;13.56,17.34,;15.06,17.66,;16.09,16.51,;15.54,19.12,;14.64,20.37,;15.55,21.62,;17.01,21.14,;18.26,22.04,;17.01,19.6,;7.27,2.39,;6.79,.92,;6.24,3.53,;18.51,-6.15,;20.01,-5.83,;17.48,-5,;23.24,-17.42,;22.76,-18.88,;22.21,-16.27,)|
Show InChI InChI=1S/C68H106N22O17S/c1-33(2)23-46(86-61(101)43(15-12-21-74-68(71)72)82-52(94)29-76-59(99)44-17-19-51(93)81-44)60(100)77-31-54(96)89-56(37(8)91)67(107)85-45(16-18-50(69)92)62(102)88-48(25-38-27-75-41-14-11-10-13-40(38)41)63(103)80-36(7)58(98)90-55(35(5)6)66(106)78-30-53(95)83-49(26-39-28-73-32-79-39)65(105)87-47(24-34(3)4)64(104)84-42(57(70)97)20-22-108-9/h10-11,13-14,27-28,32-37,42-49,55-56,75,91H,12,15-26,29-31H2,1-9H3,(H2,69,92)(H2,70,97)(H,73,79)(H,76,99)(H,77,100)(H,78,106)(H,80,103)(H,81,93)(H,82,94)(H,83,95)(H,84,104)(H,85,107)(H,86,101)(H,87,105)(H,88,102)(H,89,96)(H,90,98)(H4,71,72,74)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
3.60E+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