Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	5.99	-54.93	6	8	1	120	486.021	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	3.76	-15.58	5	8	0	119	485.013	5	↓ MOL2 SDF SMILES Flexibase

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IKKB-1-E	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	600	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IKKB_HUMAN	O14920	Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human	2500	0.24	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	600	0.26	Functional ≤ 10μM

Description	Species
Activation of NF-kappaB in B cells	Homo sapiens (IKKB_HUMAN)
Downstream TCR signaling	Homo sapiens (IKKB_HUMAN)
FCERI mediated NF-kB activation	Homo sapiens (IKKB_HUMAN)
IKK complex recruitment mediated by RIP1	Homo sapiens (IKKB_HUMAN)
Interleukin-1 signaling	Homo sapiens (IKKB_HUMAN)
IRAK1 recruits IKK complex	Homo sapiens (IKKB_HUMAN)
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation	Homo sapiens (IKKB_HUMAN)
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10	Homo sapiens (IKKB_HUMAN)
NF-kB is activated and signals survival	Homo sapiens (IKKB_HUMAN)
NOD1/2 Signaling Pathway	Homo sapiens (IKKB_HUMAN)
p75NTR recruits signalling complexes	Homo sapiens (IKKB_HUMAN)
RIP-mediated NFkB activation via ZBP1	Homo sapiens (IKKB_HUMAN)
TAK1 activates NFkB by phosphorylation and activation of IKKs complex	Homo sapiens (IKKB_HUMAN)
TRAF6 mediated NF-kB activation	Homo sapiens (IKKB_HUMAN)