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BDBM50318539 Ac-GSARAEVHLRKS-NH2::CHEMBL1086448

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

InChI Key: InChIKey=PCONEFYGCDFYOM-UFBWGLHSSA-N

Data: 1 KI  1 IC50  1 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 3 hits for monomerid = 50318539   
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
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318539
PNG
(Ac-GSARAEVHLRKS-NH2 | CHEMBL1086448)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,18.19,4.4,80.80,wD:52.55,8.15,36.44,69.69,22.28,89.89,(27.37,4.47,;27.37,2.95,;28.73,2.16,;26.02,2.16,;26.02,.64,;24.71,-.17,;23.37,.6,;23.37,2.12,;22.04,-.16,;22.04,-1.73,;23.37,-2.49,;24.77,-1.9,;25.79,-3.05,;25.01,-4.38,;23.51,-4.02,;20.72,.63,;19.39,-.15,;19.39,-1.72,;18.04,.63,;16.7,-.14,;15.35,.6,;15.35,2.12,;14.04,-.17,;14.04,-1.73,;15.35,-2.5,;15.35,-4.06,;14.01,-4.83,;16.68,-4.82,;12.71,.62,;11.39,-.17,;11.39,-1.74,;10.04,.6,;10.04,2.13,;8.7,-.16,;7.35,.59,;7.35,2.12,;6.03,-.17,;6.03,-1.73,;7.35,-2.5,;7.35,-4.07,;8.7,-4.81,;8.69,-6.35,;7.34,-7.14,;10,-7.07,;4.71,.63,;3.39,-.16,;3.39,-1.73,;2.04,.62,;2.04,2.14,;.68,-.11,;-.67,.62,;-.67,2.15,;-2,-.14,;-2,-1.7,;-.66,-2.46,;-3.29,.69,;-4.58,-.16,;-4.58,-1.7,;-5.93,.62,;-7.26,-.15,;-8.59,.62,;-9.92,-.15,;-8.59,2.16,;18.04,2.15,;19.39,2.94,;16.71,2.92,;27.37,-.15,;27.37,-1.71,;28.7,.63,;30.03,-.15,;30.03,-1.72,;31.35,-2.49,;31.35,-4.05,;32.69,-4.81,;32.66,-6.35,;31.32,-7.15,;34.02,-7.12,;31.35,.61,;31.35,2.14,;32.69,-.15,;34.03,.63,;34.03,2.15,;35.38,2.94,;35.38,4.46,;36.73,5.24,;36.75,6.77,;35.38,-.16,;35.38,-1.72,;36.71,.61,;38.05,-.16,;38.05,-1.72,;39.37,-2.48,;39.37,.6,;40.73,-.17,;39.37,2.13,)|
Show InChI InChI=1S/C56H98N22O17/c1-27(2)20-37(51(92)74-35(14-11-19-65-56(61)62)48(89)73-33(12-8-9-17-57)49(90)77-39(24-79)44(58)85)75-52(93)38(21-32-22-63-26-67-32)76-54(95)43(28(3)4)78-50(91)36(15-16-42(83)84)72-46(87)29(5)68-47(88)34(13-10-18-64-55(59)60)71-45(86)30(6)69-53(94)40(25-80)70-41(82)23-66-31(7)81/h22,26-30,33-40,43,79-80H,8-21,23-25,57H2,1-7H3,(H2,58,85)(H,63,67)(H,66,81)(H,68,88)(H,69,94)(H,70,82)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)(H,76,95)(H,77,90)(H,78,91)(H,83,84)(H4,59,60,64)(H4,61,62,65)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
160n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318539
PNG
(Ac-GSARAEVHLRKS-NH2 | CHEMBL1086448)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,18.19,4.4,80.80,wD:52.55,8.15,36.44,69.69,22.28,89.89,(27.37,4.47,;27.37,2.95,;28.73,2.16,;26.02,2.16,;26.02,.64,;24.71,-.17,;23.37,.6,;23.37,2.12,;22.04,-.16,;22.04,-1.73,;23.37,-2.49,;24.77,-1.9,;25.79,-3.05,;25.01,-4.38,;23.51,-4.02,;20.72,.63,;19.39,-.15,;19.39,-1.72,;18.04,.63,;16.7,-.14,;15.35,.6,;15.35,2.12,;14.04,-.17,;14.04,-1.73,;15.35,-2.5,;15.35,-4.06,;14.01,-4.83,;16.68,-4.82,;12.71,.62,;11.39,-.17,;11.39,-1.74,;10.04,.6,;10.04,2.13,;8.7,-.16,;7.35,.59,;7.35,2.12,;6.03,-.17,;6.03,-1.73,;7.35,-2.5,;7.35,-4.07,;8.7,-4.81,;8.69,-6.35,;7.34,-7.14,;10,-7.07,;4.71,.63,;3.39,-.16,;3.39,-1.73,;2.04,.62,;2.04,2.14,;.68,-.11,;-.67,.62,;-.67,2.15,;-2,-.14,;-2,-1.7,;-.66,-2.46,;-3.29,.69,;-4.58,-.16,;-4.58,-1.7,;-5.93,.62,;-7.26,-.15,;-8.59,.62,;-9.92,-.15,;-8.59,2.16,;18.04,2.15,;19.39,2.94,;16.71,2.92,;27.37,-.15,;27.37,-1.71,;28.7,.63,;30.03,-.15,;30.03,-1.72,;31.35,-2.49,;31.35,-4.05,;32.69,-4.81,;32.66,-6.35,;31.32,-7.15,;34.02,-7.12,;31.35,.61,;31.35,2.14,;32.69,-.15,;34.03,.63,;34.03,2.15,;35.38,2.94,;35.38,4.46,;36.73,5.24,;36.75,6.77,;35.38,-.16,;35.38,-1.72,;36.71,.61,;38.05,-.16,;38.05,-1.72,;39.37,-2.48,;39.37,.6,;40.73,-.17,;39.37,2.13,)|
Show InChI InChI=1S/C56H98N22O17/c1-27(2)20-37(51(92)74-35(14-11-19-65-56(61)62)48(89)73-33(12-8-9-17-57)49(90)77-39(24-79)44(58)85)75-52(93)38(21-32-22-63-26-67-32)76-54(95)43(28(3)4)78-50(91)36(15-16-42(83)84)72-46(87)29(5)68-47(88)34(13-10-18-64-55(59)60)71-45(86)30(6)69-53(94)40(25-80)70-41(82)23-66-31(7)81/h22,26-30,33-40,43,79-80H,8-21,23-25,57H2,1-7H3,(H2,58,85)(H,63,67)(H,66,81)(H,68,88)(H,69,94)(H,70,82)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)(H,76,95)(H,77,90)(H,78,91)(H,83,84)(H4,59,60,64)(H4,61,62,65)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.51E+4n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318539
PNG
(Ac-GSARAEVHLRKS-NH2 | CHEMBL1086448)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,18.19,4.4,80.80,wD:52.55,8.15,36.44,69.69,22.28,89.89,(27.37,4.47,;27.37,2.95,;28.73,2.16,;26.02,2.16,;26.02,.64,;24.71,-.17,;23.37,.6,;23.37,2.12,;22.04,-.16,;22.04,-1.73,;23.37,-2.49,;24.77,-1.9,;25.79,-3.05,;25.01,-4.38,;23.51,-4.02,;20.72,.63,;19.39,-.15,;19.39,-1.72,;18.04,.63,;16.7,-.14,;15.35,.6,;15.35,2.12,;14.04,-.17,;14.04,-1.73,;15.35,-2.5,;15.35,-4.06,;14.01,-4.83,;16.68,-4.82,;12.71,.62,;11.39,-.17,;11.39,-1.74,;10.04,.6,;10.04,2.13,;8.7,-.16,;7.35,.59,;7.35,2.12,;6.03,-.17,;6.03,-1.73,;7.35,-2.5,;7.35,-4.07,;8.7,-4.81,;8.69,-6.35,;7.34,-7.14,;10,-7.07,;4.71,.63,;3.39,-.16,;3.39,-1.73,;2.04,.62,;2.04,2.14,;.68,-.11,;-.67,.62,;-.67,2.15,;-2,-.14,;-2,-1.7,;-.66,-2.46,;-3.29,.69,;-4.58,-.16,;-4.58,-1.7,;-5.93,.62,;-7.26,-.15,;-8.59,.62,;-9.92,-.15,;-8.59,2.16,;18.04,2.15,;19.39,2.94,;16.71,2.92,;27.37,-.15,;27.37,-1.71,;28.7,.63,;30.03,-.15,;30.03,-1.72,;31.35,-2.49,;31.35,-4.05,;32.69,-4.81,;32.66,-6.35,;31.32,-7.15,;34.02,-7.12,;31.35,.61,;31.35,2.14,;32.69,-.15,;34.03,.63,;34.03,2.15,;35.38,2.94,;35.38,4.46,;36.73,5.24,;36.75,6.77,;35.38,-.16,;35.38,-1.72,;36.71,.61,;38.05,-.16,;38.05,-1.72,;39.37,-2.48,;39.37,.6,;40.73,-.17,;39.37,2.13,)|
Show InChI InChI=1S/C56H98N22O17/c1-27(2)20-37(51(92)74-35(14-11-19-65-56(61)62)48(89)73-33(12-8-9-17-57)49(90)77-39(24-79)44(58)85)75-52(93)38(21-32-22-63-26-67-32)76-54(95)43(28(3)4)78-50(91)36(15-16-42(83)84)72-46(87)29(5)68-47(88)34(13-10-18-64-55(59)60)71-45(86)30(6)69-53(94)40(25-80)70-41(82)23-66-31(7)81/h22,26-30,33-40,43,79-80H,8-21,23-25,57H2,1-7H3,(H2,58,85)(H,63,67)(H,66,81)(H,68,88)(H,69,94)(H,70,82)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)(H,76,95)(H,77,90)(H,78,91)(H,83,84)(H4,59,60,64)(H4,61,62,65)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 750n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair