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)	1.12	3.75	-57.02	3	5	1	71	328.388	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.61	-13.48	2	5	0	70	327.38	2	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	5.64e+00 g/l	DrugBank-approved
UniProt Database Links	CXAG_NAJAT; MORA_PSEPU; NXSM1_DENPO; NXSM2_DENPO; PA2H_GLOUS	ChEBI
PUBCHEM_PATENT_ID	EP0144341A1; EP0170090A1; EP0238507A1; EP0250796A2; US4089855; US4496570; US4619936; US4668685; US4673679; US4722928; US4760069; US4912109; US4916142; US4954506; US4990617; US5071985; US5760044; US5866154; US5965567; WO1999003347A1	IBM Patent Data
Patent Database Links	EP1535615; EP1557179; EP1584335; EP1600160; EP1604666; EP1604667; EP1639997; EP1681057; EP1685839; EP1695700; EP1702627; EP1767221; EP1785145; EP1813276; EP1813283; EP1815846; EP1820805; EP1829527; EP1829528; EP1849460; EP1870096; EP1894562; EP1897543; EP	ChEBI
Therapy	narcotic antagonist	SMDC MicroSource
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3032; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride	NIH Clinical Collection via PubChem
Target	Opioid Receptor	Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3032; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2	0.51	Binding ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	21	0.45	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	76	0.42	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9	0.47	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	23	0.45	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	44	0.43	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	6	0.48	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	10	0.47	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1.6	0.51	Binding ≤ 1μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	10.5	0.47	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	120	0.40	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.58	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.25	0.56	Binding ≤ 1μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	12	0.46	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.1	0.58	Binding ≤ 1μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	0.68	0.53	Binding ≤ 1μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	5	0.48	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	0.23	0.56	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.58	Binding ≤ 1μM
Z50597	Z50597	Rattus Norvegicus	42	0.43	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.1	0.58	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	23	0.45	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1.6	0.51	Binding ≤ 10μM
CCR5_MOUSE	P51682	C-C Chemokine Receptor Type 5, Mouse	10.5	0.47	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	0.1	0.58	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	120	0.40	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	0.25	0.56	Binding ≤ 10μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	12	0.46	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	0.1	0.58	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.58	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	0.68	0.53	Binding ≤ 10μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	5	0.48	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	0.23	0.56	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	42	0.43	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	0.1	0.58	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	23	0.45	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6.6	0.48	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	10	0.47	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenosine P1 receptors	Homo sapiens (AA3R_HUMAN)
Beta defensins	Mus musculus (CCR5_MOUSE)
Chemokine receptors bind chemokines	Mus musculus (CCR5_MOUSE)
G alpha (i) signalling events	Mus musculus (CCR5_MOUSE) Homo sapiens (AA3R_HUMAN) Rattus norvegicus (OPRD_RAT)
G-protein activation	Homo sapiens (OPRM_HUMAN) Rattus norvegicus (OPRM_RAT)
Opioid Signalling	Homo sapiens (OPRM_HUMAN) Rattus norvegicus (OPRM_RAT)
Peptide ligand-binding receptors	Rattus norvegicus (OPRD_RAT) Homo sapiens (OPRM_HUMAN)

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

Synonyms (111)
Vendors (22)
Annotations (29)
Representations (2)
Notes (8)
Targets (30)
Clustered (9)
Reactome (7)
Rings (0)
Analogs (5)