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Compile Data Set for Download or QSAR

Found 2 hits of ki data for polymerid = 1179   
Target
(Institution)
LigandTarget
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
Chitinase


(Aspergillus fumigatus)
BDBM50173286
PNG
(5-[3-[amino-(methylcarbamoylamino)methylidene]amin...)
Show SMILES CNC(=O)NC(N)=NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
MMDB
PC cid
PC sid
UniChem

Similars

AffyNet 
MMDB
Article
PubMed
17n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhihitory activity against Chitinase B1 (AfChiB1) using fuorometric assay with 4-methylumbelliferyl-b-D-N,N0-diacetylchitobiose as substrate


Citation and Details
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10850
PNG
(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
3.70E+4 -6.28 1.26E+5n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)