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)	2.63	7.03	-53.53	1	6	-1	96	319.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.8	-109.76	0	6	-2	99	318.325	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.05	-14.55	2	6	0	93	320.341	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
SOLUBILITY	.; methanol: 50 mg/mL, clear, colorless to faintly yellow	Indofine
MP	141 °C	Fluorochem
M.P	141°C	Indofine
ALOGPS_SOLUBILITY	3.55e-02 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	>98%	Fluorochem
UniProt Database Links	ABHDA_BOVIN; ABHDA_HUMAN; ABHDA_MOUSE; ABHDA_PONAB; ABHDA_RAT; IMDH1_ARATH; IMDH1_BOVIN; IMDH1_DANRE; IMDH1_HUMAN; IMDH1_MOUSE; IMDH1_RAT; IMDH1_XENTR; IMDH2_ARATH; IMDH2_BOVIN; IMDH2_CRIGR; IMDH2_DANRE; IMDH2_HUMAN; IMDH2_MOUSE; IMDH2_RAT; IMDH2_XENTR; I	ChEBI
UniProt Database Links	ABHDA_BOVIN; ABHDA_HUMAN; ABHDA_MOUSE; ABHDA_PONAB; ABHDA_RAT; SBP1_RAT	ChEBI
Therapy	antineoplastic	SMDC Pharmakon
Target	Dehydrogenase	Selleck Chemicals
therap	immune suppressant, antineoplastic, antiviral	MicroSource Spectrum
Notes	Immunosuppressive agent	Apollo Scientific Bioactives
Target	Others	Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1-1-E	Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.44	Binding ≤ 10μM
IMDH2-1-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
Z101767-1-O	Dengue Virus 2 (cluster #1 Of 1), Other	Other	5700	0.32	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	8000	0.31	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	58	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1000	0.37	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	3200	0.33	Functional ≤ 10μM
Z50641-2-O	West Nile Virus (cluster #2 Of 2), Other	Other	80	0.43	Functional ≤ 10μM
Z50678-1-O	Respiratory Syncytial Virus (cluster #1 Of 2), Other	Other	600	0.38	Functional ≤ 10μM
Z80040-1-O	BHK-21 (Kidney Cells) (cluster #1 Of 1), Other	Other	40	0.45	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	900	0.37	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	80	0.43	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	200	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	500	0.38	Functional ≤ 10μM
Z80401-1-O	PSN1 (cluster #1 Of 2), Other	Other	700	0.37	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	80	0.43	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	400	0.39	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	900	0.37	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	99	0.43	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	128	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1_HUMAN	P20839	Inosine-5'-monophosphate Dehydrogenase 1, Human	19	0.47	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	10	0.49	Binding ≤ 1μM
IMDH1_HUMAN	P20839	Inosine-5'-monophosphate Dehydrogenase 1, Human	19	0.47	Binding ≤ 10μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	10	0.49	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	400	0.39	Functional ≤ 10μM
Z80040	Z80040	BHK-21 (Kidney Cells)	40	0.45	Functional ≤ 10μM
Z50442	Z50442	Candida Albicans	8000	0.31	Functional ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	340	0.39	Functional ≤ 10μM
Z50599	Z50599	Cowpox Virus	3200	0.33	Functional ≤ 10μM
Z101767	Z101767	Dengue Virus 2	5700	0.32	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	58	0.44	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	400	0.39	Functional ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	99.2	0.43	Functional ≤ 10μM
Z81072	Z81072	Jurkat (Acute Leukemic T-cells)	128	0.42	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	190	0.41	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	200	0.41	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	500	0.38	Functional ≤ 10μM
Z80401	Z80401	PSN1	700	0.37	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1000	0.37	Functional ≤ 10μM
Z50678	Z50678	Respiratory Syncytial Virus	600	0.38	Functional ≤ 10μM
Z80583	Z80583	Vero (Kidney Cells)	80	0.43	Functional ≤ 10μM
Z50641	Z50641	West Nile Virus	1400	0.36	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Purine ribonucleoside monophosphate biosynthesis	Homo sapiens (IMDH2_HUMAN)

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

2014826

Synonyms (45)
Vendors (41)
Annotations (30)
Representations (3)
Notes (13)
Targets (22)
Clustered (20)
Reactome (1)
Rings (0)
Analogs (1)