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BDBM50422012 Klinomycin::MINOCYCLINE::Minocin::Vectrin

SMILES: CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C

InChI Key: InChIKey=ZZZRUAITSXLWBH-CSYJEMQYSA-N

Data: 2 KI  2 IC50  1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50422012   
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
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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Article
PubMed
1.80E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by intercept plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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PubMed
5.40E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by slope plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)

More data for this
Ligand-Target Pair
Multidrug translocase mdfA


(Escherichia coli (strain K12))
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of [3H]tetracycline uptake into everted membrane vesicles, prepared from tetracycline resistant Escherichia coli D1-209


J Med Chem 36: 370-7 (1993)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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Article
PubMed
n/an/a 6.20E+5n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 by ABPP-based assay


Bioorg Med Chem 16: 739-45 (2008)

More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens)
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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NCI pathway
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UniChem

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Article
PubMed
n/an/an/a 1.20E+4n/an/an/an/an/a



CNRS-CPBS/UMR 5236

Curated by ChEMBL


Assay Description
Binding affinity to first site on human serum albumin by SPR


Antimicrob Agents Chemother 53: 1528-31 (2009)

More data for this
Ligand-Target Pair