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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 385.4
BDBM32893
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM32893
PNG
((4E)-4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]...)
Show SMILES Oc1ccc(C=NN2CCN(CC2)C2c3ccccc3-c3ccccc23)c(O)c1 |w:6.6|
Show InChI InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2
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UniProtKB/SwissProt

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PC sid
UniChem

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PCBioAssay
n/an/a 710n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM32893
PNG
((4E)-4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]...)
Show SMILES Oc1ccc(C=NN2CCN(CC2)C2c3ccccc3-c3ccccc23)c(O)c1 |w:6.6|
Show InChI InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 710n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM32893
PNG
((4E)-4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]...)
Show SMILES Oc1ccc(C=NN2CCN(CC2)C2c3ccccc3-c3ccccc23)c(O)c1 |w:6.6|
Show InChI InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2
PDB

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UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM32893
PNG
((4E)-4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]...)
Show SMILES Oc1ccc(C=NN2CCN(CC2)C2c3ccccc3-c3ccccc23)c(O)c1 |w:6.6|
Show InChI InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24,28-29H,11-14H2
PDB
MMDB

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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2H993J6
More data for this
Ligand-Target Pair