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BDBM50318540 Ac-SARAEVHLRKS-NH2::CHEMBL1086449

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(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=QZWXANNPNSXHMO-RYYDISJRSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50318540   
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))		BDBM50318540
PNG
(Ac-SARAEVHLRKS-NH2 | CHEMBL1086449)
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(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:31.32,47.48,4.4,76.76,18.19,wD:52.55,8.15,36.44,22.28,65.65,85.85,(23.49,-10.14,;23.49,-11.67,;24.85,-12.45,;22.14,-12.45,;22.14,-13.98,;20.81,-14.77,;19.49,-13.98,;19.49,-12.46,;18.16,-14.75,;18.16,-16.31,;19.49,-17.07,;20.89,-16.48,;21.91,-17.63,;21.13,-18.96,;19.63,-18.6,;16.83,-13.96,;15.5,-14.74,;15.5,-16.31,;14.15,-13.96,;12.81,-14.73,;11.48,-13.96,;11.48,-12.43,;10.16,-14.72,;10.16,-16.29,;11.48,-17.05,;11.48,-18.61,;10.11,-19.38,;12.81,-19.38,;8.84,-13.94,;7.53,-14.75,;7.53,-16.32,;6.17,-13.97,;6.17,-12.45,;4.82,-14.7,;3.47,-13.95,;3.47,-12.42,;2.16,-14.71,;2.16,-16.27,;3.47,-17.03,;3.47,-18.6,;4.82,-19.36,;4.86,-20.9,;3.46,-21.65,;6.16,-21.6,;.83,-13.92,;-.47,-14.75,;-.47,-16.32,;-1.82,-13.96,;-1.82,-12.44,;-3.16,-14.72,;-4.5,-13.96,;-4.5,-12.44,;-5.83,-14.73,;-5.83,-16.29,;-4.56,-16.95,;-7.17,-13.96,;-8.5,-14.73,;-9.83,-13.96,;-8.5,-16.27,;14.15,-12.43,;15.5,-11.65,;12.82,-11.67,;23.49,-14.76,;23.49,-16.33,;24.81,-13.97,;26.15,-14.73,;26.15,-16.3,;27.47,-17.07,;27.47,-18.63,;28.79,-19.41,;28.8,-20.95,;27.45,-21.75,;30.13,-21.73,;27.47,-13.97,;27.47,-12.44,;28.8,-14.74,;30.13,-13.97,;30.13,-12.45,;31.49,-11.66,;31.49,-10.14,;32.84,-9.36,;32.83,-7.84,;31.49,-14.76,;31.49,-16.32,;32.82,-13.99,;34.16,-14.75,;34.16,-16.31,;35.48,-17.08,;35.48,-13.99,;36.84,-14.76,;35.48,-12.46,)|
Show InChI InChI=1S/C54H95N21O16/c1-26(2)20-36(49(88)71-34(14-11-19-63-54(59)60)46(85)70-32(12-8-9-17-55)47(86)74-38(23-76)42(56)81)72-50(89)37(21-31-22-61-25-64-31)73-52(91)41(27(3)4)75-48(87)35(15-16-40(79)80)69-44(83)28(5)65-45(84)33(13-10-18-62-53(57)58)68-43(82)29(6)66-51(90)39(24-77)67-30(7)78/h22,25-29,32-39,41,76-77H,8-21,23-24,55H2,1-7H3,(H2,56,81)(H,61,64)(H,65,84)(H,66,90)(H,67,78)(H,68,82)(H,69,83)(H,70,85)(H,71,88)(H,72,89)(H,73,91)(H,74,86)(H,75,87)(H,79,80)(H4,57,58,62)(H4,59,60,63)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 200n/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))		BDBM50318540
PNG
(Ac-SARAEVHLRKS-NH2 | CHEMBL1086449)
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(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:31.32,47.48,4.4,76.76,18.19,wD:52.55,8.15,36.44,22.28,65.65,85.85,(23.49,-10.14,;23.49,-11.67,;24.85,-12.45,;22.14,-12.45,;22.14,-13.98,;20.81,-14.77,;19.49,-13.98,;19.49,-12.46,;18.16,-14.75,;18.16,-16.31,;19.49,-17.07,;20.89,-16.48,;21.91,-17.63,;21.13,-18.96,;19.63,-18.6,;16.83,-13.96,;15.5,-14.74,;15.5,-16.31,;14.15,-13.96,;12.81,-14.73,;11.48,-13.96,;11.48,-12.43,;10.16,-14.72,;10.16,-16.29,;11.48,-17.05,;11.48,-18.61,;10.11,-19.38,;12.81,-19.38,;8.84,-13.94,;7.53,-14.75,;7.53,-16.32,;6.17,-13.97,;6.17,-12.45,;4.82,-14.7,;3.47,-13.95,;3.47,-12.42,;2.16,-14.71,;2.16,-16.27,;3.47,-17.03,;3.47,-18.6,;4.82,-19.36,;4.86,-20.9,;3.46,-21.65,;6.16,-21.6,;.83,-13.92,;-.47,-14.75,;-.47,-16.32,;-1.82,-13.96,;-1.82,-12.44,;-3.16,-14.72,;-4.5,-13.96,;-4.5,-12.44,;-5.83,-14.73,;-5.83,-16.29,;-4.56,-16.95,;-7.17,-13.96,;-8.5,-14.73,;-9.83,-13.96,;-8.5,-16.27,;14.15,-12.43,;15.5,-11.65,;12.82,-11.67,;23.49,-14.76,;23.49,-16.33,;24.81,-13.97,;26.15,-14.73,;26.15,-16.3,;27.47,-17.07,;27.47,-18.63,;28.79,-19.41,;28.8,-20.95,;27.45,-21.75,;30.13,-21.73,;27.47,-13.97,;27.47,-12.44,;28.8,-14.74,;30.13,-13.97,;30.13,-12.45,;31.49,-11.66,;31.49,-10.14,;32.84,-9.36,;32.83,-7.84,;31.49,-14.76,;31.49,-16.32,;32.82,-13.99,;34.16,-14.75,;34.16,-16.31,;35.48,-17.08,;35.48,-13.99,;36.84,-14.76,;35.48,-12.46,)|
Show InChI InChI=1S/C54H95N21O16/c1-26(2)20-36(49(88)71-34(14-11-19-63-54(59)60)46(85)70-32(12-8-9-17-55)47(86)74-38(23-76)42(56)81)72-50(89)37(21-31-22-61-25-64-31)73-52(91)41(27(3)4)75-48(87)35(15-16-40(79)80)69-44(83)28(5)65-45(84)33(13-10-18-62-53(57)58)68-43(82)29(6)66-51(90)39(24-77)67-30(7)78/h22,25-29,32-39,41,76-77H,8-21,23-24,55H2,1-7H3,(H2,56,81)(H,61,64)(H,65,84)(H,66,90)(H,67,78)(H,68,82)(H,69,83)(H,70,85)(H,71,88)(H,72,89)(H,73,91)(H,74,86)(H,75,87)(H,79,80)(H4,57,58,62)(H4,59,60,63)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.04E+3n/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