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)	-0.70	9.07	-109.14	2	6	0	82	331.347	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.70	7.77	-65.4	1	6	-1	77	330.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.45	7.06	-88.49	3	6	1	85	332.355	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	2.401	Bitter DB
biological_use	.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.35e+00 g/l	DrugBank-approved
MP	271 - 273	Enamine Building Blocks
MP	271...273	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Purity	96%	Fluorochem
Therapy	antibacterial, fungicide	SMDC Pharmakon
Indications	antibiotic	KeyOrganics Bioactives
biological_use	Broad spectrum antibacterial agent (used in treatment of Legionnaire's disease)	IBScreen Bioactives IBScreen Bioactives
Indications	broad-spectrum antibiotic	KeyOrganics Bioactives
mechanism	DNA gyrase (type II topoisomerase) and topoisomerase IV inhibitor	IBScreen Bioactives
UniProt Database Links	FLQE1_MYCTU; FLQE2_MYCTU; FLQE3_MYCTU; GYRA_STAA3; MDTK_ECOLI; MEPA_STAA8; NORB_STAA8; NORM_VIBCH; NORM_VIBPA; SBCC_STAA8; SBCC_STAAE; SBCD_STAA8; SBCD_STAAE	ChEBI
Warnings	IRRITANT	Matrix Scientific
Target	Others	Selleck Chemicals
biological_use	Provides postexposure protection against exp. inhalation anthrax ( Bacillus anthracis )	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GYRA-1-B	DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial	Bacteria	500	0.37	Binding ≤ 10μM
GYRB-1-B	DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial	Bacteria	500	0.37	Binding ≤ 10μM
PARC-1-B	Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial	Bacteria	2300	0.33	Binding ≤ 10μM
GYRA-1-B	DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial	Bacteria	200	0.39	Functional ≤ 10μM
GYRB-1-B	DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial	Bacteria	200	0.39	Functional ≤ 10μM
PARC-1-B	Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial	Bacteria	2500	0.33	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	3020	0.32	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other	Other	410	0.37	Binding ≤ 10μM
Z50117-1-O	Pseudomonas Aeruginosa (cluster #1 Of 2), Other	Other	220	0.39	Functional ≤ 10μM
Z50185-3-O	Staphylococcus Aureus (cluster #3 Of 4), Other	Other	400	0.37	Functional ≤ 10μM
Z50212-1-O	Escherichia Coli (cluster #1 Of 7), Other	Other	10	0.47	Functional ≤ 10μM
Z50378-1-O	Mycobacterium Intracellulare (cluster #1 Of 1), Other	Other	910	0.35	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	1980	0.33	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	9440	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GYRA_ECOLI	P0AES4	DNA Gyrase Subunit A, Ecoli	300	0.38	Binding ≤ 1μM
GYRB_ECOLI	P0AES6	DNA Gyrase Subunit B, Ecoli	300	0.38	Binding ≤ 1μM
TOP2A_HUMAN	P11388	DNA Topoisomerase II Alpha, Human	30	0.44	Binding ≤ 1μM
TOP2B_HUMAN	Q02880	DNA Topoisomerase II Beta, Human	30	0.44	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	410	0.37	Binding ≤ 1μM
PARC_STAAU	P0C1U9	Topoisomerase IV Subunit A, Staau	1000	0.35	Binding ≤ 1μM
GYRA_ECOLI	P0AES4	DNA Gyrase Subunit A, Ecoli	300	0.38	Binding ≤ 10μM
GYRB_ECOLI	P0AES6	DNA Gyrase Subunit B, Ecoli	300	0.38	Binding ≤ 10μM
TOP2A_HUMAN	P11388	DNA Topoisomerase II Alpha, Human	30	0.44	Binding ≤ 10μM
TOP2B_HUMAN	Q02880	DNA Topoisomerase II Beta, Human	30	0.44	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	410	0.37	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	3020	0.32	Binding ≤ 10μM
PARC_STAAU	P0C1U9	Topoisomerase IV Subunit A, Staau	1000	0.35	Binding ≤ 10μM
GYRA_ECOLI	P0AES4	DNA Gyrase Subunit A, Ecoli	200	0.39	Functional ≤ 10μM
GYRB_ECOLI	P0AES6	DNA Gyrase Subunit B, Ecoli	200	0.39	Functional ≤ 10μM
Z50212	Z50212	Escherichia Coli	0.1	0.58	Functional ≤ 10μM
Z50378	Z50378	Mycobacterium Intracellulare	1056	0.35	Functional ≤ 10μM
Z50380	Z50380	Mycobacterium Smegmatis	1070	0.35	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1750	0.34	Functional ≤ 10μM
Z50117	Z50117	Pseudomonas Aeruginosa	220	0.39	Functional ≤ 10μM
Z50185	Z50185	Staphylococcus Aureus	1100	0.35	Functional ≤ 10μM
PARC_STAAU	P0C1U9	Topoisomerase IV Subunit A, Staau	2500	0.33	Functional ≤ 10μM
PARC_ECOLI	P0AFI2	Topoisomerase IV Subunit A, Ecoli	2500	0.33	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
G0 and Early G1	Homo sapiens (TOP2A_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (122)
Vendors (60)
Annotations (30)
Representations (3)
Notes (17)
Targets (23)
Clustered (16)
Reactome (2)
Rings (0)
Analogs (13)