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BDBM50318535 CHEMBL1086456::H2N-ARAEVHLRKS-NH2

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)N)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=QSYBTXGBZPBRSE-CSNULDERSA-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 = 50318535   
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))		BDBM50318535
PNG
(CHEMBL1086456 | H2N-ARAEVHLRKS-NH2)
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)N)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:31.32,47.49,4.4,67.67,18.19,wD:22.28,56.56,36.44,76.76,8.15,(20.76,2.59,;20.76,1.08,;22.11,.3,;19.42,.3,;19.42,-1.22,;18.1,-2.03,;16.76,-1.27,;16.76,.25,;15.45,-2.03,;15.45,-3.58,;16.76,-4.34,;18.16,-3.75,;19.17,-4.89,;18.4,-6.21,;16.9,-5.87,;14.12,-1.26,;12.79,-2.02,;12.79,-3.58,;11.44,-1.25,;10.11,-2.02,;8.76,-1.28,;8.76,.24,;7.45,-2.04,;7.45,-3.6,;8.76,-4.36,;8.76,-5.91,;7.44,-6.63,;10.07,-6.66,;6.14,-1.22,;4.83,-2.02,;4.83,-3.58,;3.48,-1.25,;3.48,.27,;2.14,-2.01,;.77,-1.31,;.77,.21,;-.55,-2.06,;-.55,-3.61,;.77,-4.37,;.77,-5.93,;2.14,-6.63,;2.08,-8.17,;.76,-8.87,;3.41,-8.88,;-1.86,-1.27,;-3.19,-2.04,;-3.19,-3.57,;-4.53,-1.26,;-4.53,.28,;-5.85,-2.03,;11.44,.26,;12.79,1.04,;10.13,1.02,;20.76,-2,;20.76,-3.55,;22.09,-1.22,;23.43,-1.98,;23.43,-3.54,;24.74,-4.3,;24.74,-5.85,;26.07,-6.63,;26.06,-8.17,;24.71,-8.95,;27.36,-8.93,;24.74,-1.23,;24.74,.29,;26.07,-2,;27.4,-1.22,;27.4,.3,;28.74,1.08,;28.74,2.59,;30.09,3.37,;30.12,4.88,;28.74,-2,;28.74,-3.55,;30.08,-1.24,;31.42,-2.01,;31.42,-3.56,;32.73,-4.32,;32.73,-1.26,;34.07,-2.03,;32.73,.26,)|
Show InChI InChI=1S/C49H88N20O13/c1-24(2)19-33(45(80)65-31(13-10-18-59-49(55)56)42(77)64-29(11-7-8-16-50)43(78)68-35(22-70)38(52)73)66-46(81)34(20-28-21-57-23-60-28)67-47(82)37(25(3)4)69-44(79)32(14-15-36(71)72)63-40(75)27(6)61-41(76)30(62-39(74)26(5)51)12-9-17-58-48(53)54/h21,23-27,29-35,37,70H,7-20,22,50-51H2,1-6H3,(H2,52,73)(H,57,60)(H,61,76)(H,62,74)(H,63,75)(H,64,77)(H,65,80)(H,66,81)(H,67,82)(H,68,78)(H,69,79)(H,71,72)(H4,53,54,58)(H4,55,56,59)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,37-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 7.30E+3n/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))		BDBM50318535
PNG
(CHEMBL1086456 | H2N-ARAEVHLRKS-NH2)
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)N)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:31.32,47.49,4.4,67.67,18.19,wD:22.28,56.56,36.44,76.76,8.15,(20.76,2.59,;20.76,1.08,;22.11,.3,;19.42,.3,;19.42,-1.22,;18.1,-2.03,;16.76,-1.27,;16.76,.25,;15.45,-2.03,;15.45,-3.58,;16.76,-4.34,;18.16,-3.75,;19.17,-4.89,;18.4,-6.21,;16.9,-5.87,;14.12,-1.26,;12.79,-2.02,;12.79,-3.58,;11.44,-1.25,;10.11,-2.02,;8.76,-1.28,;8.76,.24,;7.45,-2.04,;7.45,-3.6,;8.76,-4.36,;8.76,-5.91,;7.44,-6.63,;10.07,-6.66,;6.14,-1.22,;4.83,-2.02,;4.83,-3.58,;3.48,-1.25,;3.48,.27,;2.14,-2.01,;.77,-1.31,;.77,.21,;-.55,-2.06,;-.55,-3.61,;.77,-4.37,;.77,-5.93,;2.14,-6.63,;2.08,-8.17,;.76,-8.87,;3.41,-8.88,;-1.86,-1.27,;-3.19,-2.04,;-3.19,-3.57,;-4.53,-1.26,;-4.53,.28,;-5.85,-2.03,;11.44,.26,;12.79,1.04,;10.13,1.02,;20.76,-2,;20.76,-3.55,;22.09,-1.22,;23.43,-1.98,;23.43,-3.54,;24.74,-4.3,;24.74,-5.85,;26.07,-6.63,;26.06,-8.17,;24.71,-8.95,;27.36,-8.93,;24.74,-1.23,;24.74,.29,;26.07,-2,;27.4,-1.22,;27.4,.3,;28.74,1.08,;28.74,2.59,;30.09,3.37,;30.12,4.88,;28.74,-2,;28.74,-3.55,;30.08,-1.24,;31.42,-2.01,;31.42,-3.56,;32.73,-4.32,;32.73,-1.26,;34.07,-2.03,;32.73,.26,)|
Show InChI InChI=1S/C49H88N20O13/c1-24(2)19-33(45(80)65-31(13-10-18-59-49(55)56)42(77)64-29(11-7-8-16-50)43(78)68-35(22-70)38(52)73)66-46(81)34(20-28-21-57-23-60-28)67-47(82)37(25(3)4)69-44(79)32(14-15-36(71)72)63-40(75)27(6)61-41(76)30(62-39(74)26(5)51)12-9-17-58-48(53)54/h21,23-27,29-35,37,70H,7-20,22,50-51H2,1-6H3,(H2,52,73)(H,57,60)(H,61,76)(H,62,74)(H,63,75)(H,64,77)(H,65,80)(H,66,81)(H,67,82)(H,68,78)(H,69,79)(H,71,72)(H4,53,54,58)(H4,55,56,59)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,37-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.40E+4n/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