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Found 6 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 144 (CYP144A1-TRV)'   
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
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM222346
PNG
(CYP144A1 ligand, 1)
Show SMILES Oc1ccc(cc1)-c1n[nH]c(NCc2cccc3[nH]ncc23)c1-c1ccc(O)cc1
Show InChI InChI=1S/C23H19N5O2/c29-17-8-4-14(5-9-17)21-22(15-6-10-18(30)11-7-15)27-28-23(21)24-12-16-2-1-3-20-19(16)13-25-26-20/h1-11,13,29-30H,12H2,(H,25,26)(H2,24,27,28)
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UniChem
Article
PubMed
n/an/an/a 8.20E+4n/an/an/a7.0n/a



University of Cambridge



Assay Description
Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM222347
PNG
(CYP144A1 ligand, 2)
Show SMILES Oc1ccc(cc1)-c1n[nH]c(NCc2c[nH]cn2)c1-c1ccc(O)cc1
Show InChI InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
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PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 2.00E+5n/an/an/a7.0n/a



University of Cambridge



Assay Description
Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM222349
PNG
(CYP144A1 ligand, 4)
Show SMILES Brc1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
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PDB
UniChem
Article
PubMed
n/an/an/a 2.30E+5n/an/an/a7.0n/a



University of Cambridge



Assay Description
Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM24656
PNG
(4-PIM | 4-Phenylimidazole | 4-phenyl-1H-imidazole ...)
Show SMILES c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
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MMDB
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UniChem

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Article
PubMed
n/an/an/a 2.98E+6n/an/an/a7.0n/a



University of Cambridge



Assay Description
Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM7886
PNG
(1-PIM | 1-phenyl-1H-imidazole | 1-phenylimidazole ...)
Show SMILES c1cn(cn1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
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Article
PubMed
n/an/an/a 2.90E+5n/an/an/a7.0n/a



University of Cambridge



Assay Description
Optical titrations to determine the binding affinity (KD values) of ligands were carried out on a Cary 60 UV−visible spectrophotometer (Varian,...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 144 (CYP144A1-TRV)


(Mycobacterium tuberculosis)
BDBM222348
PNG
(CYP144A1 ligand, 3)
Show SMILES Nc1[nH]nc(c1-c1ccc(O)c(c1)-c1cccc(N)c1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H18N4O2/c22-15-3-1-2-13(10-15)17-11-14(6-9-18(17)27)19-20(24-25-21(19)23)12-4-7-16(26)8-5-12/h1-11,26-27H,22H2,(H3,23,24,25)
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PDB
UniChem
Article
PubMed
n/an/an/a 1.40E+5n/an/an/a7.525



University of Cambridge



Assay Description
ITC binding isotherms were recorded on a MicroCal ITC200 instrument (MalvernInstruments). Titrations were conducted at 25 C by injecting aliquots (2...


Biochemistry 56: 1559-1572 (2017)

More data for this
Ligand-Target Pair