Protein profile

PA0809

divalent metal cation transporter MntH

Genome: NC_002516.2

Gene: PA0809 mntH2 Structure source: AlphaFold UniProt Q9RPF2

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Amino acids 438

Annotations 11

Features 53

PDB binders 3

Druggability 0.938

Overview

Basic information about this protein and its source genome.

Accession: PA0809
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0809 mntH2
Status: annotated
Amino acids: 438
Structure source: AlphaFold

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0005384 Enables the transfer of manganese (Mn) ions from one side of a membrane to the other. GO:0046872 Binding to a metal ion. GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. GO:0006879 A homeostatic process involved in the maintenance of a steady state level of iron ions within a cell. GO:0030026 A homeostatic process involved in the maintenance of a steady state level of manganese ions within a cell.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.0
Human E-value: 9.12e-09
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: CytoplasmicMembrane

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.938

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

11 GO

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0005384 Enables the transfer of manganese (Mn) ions from one side of a membrane to the other.
GO:0046872 Binding to a metal ion.
GO:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
GO:0006879 A homeostatic process involved in the maintenance of a steady state level of iron ions within a cell.
GO:0030026 A homeostatic process involved in the maintenance of a steady state level of manganese ions within a cell.
GO:0034755 A process in which an iron ion is transported from one side of a membrane to the other by means of some agent such as a transporter or pore.
GO:0006828 The directed movement of manganese (Mn) ions into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0046873 Enables the transfer of metal ions from one side of a membrane to the other.
GO:0030001 The directed movement of metal ions, any metal ion with an electric charge, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

53 records

Show feature table

Start	End	DB	Term	Name
434	438	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
331	349	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
377	399	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
252	281	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
373	395	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	231	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
415	433	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
30	404	NCBIfam	TIGR01197	metal ion transporter, metal ion (Mn2+/Fe2+) transporter (Nramp) family
30	404	InterPro	IPR001046	NRAMP family
209	231	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
164	185	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
164	185	InterPro	IPR001046	NRAMP family
320	339	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
320	339	InterPro	IPR001046	NRAMP family
111	137	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
111	137	InterPro	IPR001046	NRAMP family
380	399	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
380	399	InterPro	IPR001046	NRAMP family
348	365	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
348	365	InterPro	IPR001046	NRAMP family
139	158	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
139	158	InterPro	IPR001046	NRAMP family
216	239	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
216	239	InterPro	IPR001046	NRAMP family
138	160	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
140	160	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	139	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
90	109	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
368	372	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
37	403	NCBIfam	NF037982	Nramp family divalent metal transporter
167	189	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
282	306	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
232	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
167	188	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
396	414	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
161	166	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
52	409	Pfam	PF01566	Natural resistance-associated macrophage protein
52	409	InterPro	IPR001046	NRAMP family
350	367	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
296	318	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
64	89	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
307	330	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	84	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
110	134	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
259	281	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	437	PANTHER	PTHR11706	SOLUTE CARRIER PROTEIN FAMILY 11 MEMBER
27	437	InterPro	IPR001046	NRAMP family
411	433	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	63	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
189	210	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
23	436	Hamap	MF_00221	Divalent metal cation transporter MntH [mntH].
23	436	InterPro	IPR001046	NRAMP family
350	367	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

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Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0809	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.938
11				0.52
16				0.44
5				0.274

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

85 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DMU	5M87	E4KPW4	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C…`
NJZ	6TL2	E4KPW4	333.3 Da LogP 2.70 TPSA 99.7	✓ Ro5	✓ Clean	`[H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)/N`
OLC	6C3I	Q9RTP8	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3145266	P49281	7.22	296.3 Da LogP 2.44 TPSA 93.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc([N+](=O)[O-])c…`
CHEMBL2079088	P49281	6.85	344.5 Da LogP 3.84 TPSA 112.9	✓ Ro5	✓ Clean	`N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12`
CHEMBL1933782	P49281	6.82	333.4 Da LogP 4.26 TPSA 50.9	✓ Ro5	✓ Clean	`Cc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL3145267	P49281	6.82	319.3 Da LogP 3.55 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1`
CHEMBL3145276	P49281	6.77	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1cccc(C(F)(F)F…`
CHEMBL3145277	P49281	6.70	339.3 Da LogP 2.03 TPSA 122.9	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc([N+](=O)[…`
CHEMBL1933791	P49281	6.68	369.4 Da LogP 4.41 TPSA 60.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)c…`
CHEMBL1933792	P49281	6.58	339.4 Da LogP 4.41 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1cc(-c3ccccc3)ccc1-2`
CHEMBL3145278	P49281	6.58	342.3 Da LogP 2.27 TPSA 89.0	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1F`
CHEMBL1933793	P49281	6.57	353.4 Da LogP 4.71 TPSA 50.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc3c(c2)CCc2nn(-c4ccccn4)c(O)c2-3)cc1`
CHEMBL3145279	P49281	6.54	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc(C(F)(F)F)…`
CHEMBL1933794	P49281	6.51	342.2 Da LogP 3.50 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1cc(Br)ccc1-2`
CHEMBL3145268	P49281	6.50	319.3 Da LogP 3.55 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1cccc(C(F)(F)F)c1`
CHEMBL1933783	P49281	6.48	349.4 Da LogP 3.96 TPSA 60.2	✓ Ro5	✓ Clean	`COc1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL1197758	P49281	6.46	296.5 Da LogP 2.87 TPSA 99.7	✓ Ro5	✓ Clean	`Cc1cc(C)c(CSC(=N)N)c(C)c1CSC(=N)N`
CHEMBL3145265	P49281	6.44	276.3 Da LogP 2.41 TPSA 74.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C#N)cc1`
CHEMBL3145274	P49281	6.41	325.4 Da LogP 3.89 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccc(F)cc3s2)c(=O)c1-c1ccccc1`
CHEMBL1933784	P49281	6.40	337.4 Da LogP 4.09 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2`
CHEMBL3145257	P49281	6.39	308.3 Da LogP 2.43 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1`
CHEMBL3145251	P49281	6.37	307.4 Da LogP 3.75 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1-c1ccccc1`
CHEMBL1933795	P49281	6.28	288.3 Da LogP 2.61 TPSA 74.7	✓ Ro5	✓ Clean	`N#Cc1ccc2c(c1)CCc1nn(-c3ccccn3)c(O)c1-2`
CHEMBL3145252	P49281	6.28	290.3 Da LogP 3.02 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1`
CHEMBL1933785	P49281	6.25	363.4 Da LogP 3.65 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc(-n3nc4c(c3O)-c3ccccc3CC4)sc2c1`
CHEMBL3145246	P49281	6.19	294.3 Da LogP 2.12 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1`
CHEMBL3145258	P49281	6.18	324.3 Da LogP 2.13 TPSA 89.0	✓ Ro5	✓ Clean	`COc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1`
CHEMBL3145259	P49281	6.16	308.3 Da LogP 2.43 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1`
CHEMBL3145260	P49281	6.15	339.3 Da LogP 2.03 TPSA 122.9	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1[N+](=O…`
CHEMBL1933786	P49281	6.14	319.4 Da LogP 3.95 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1nc3ccccc3s1)CCc1ccccc1-2`
CHEMBL3145269	P49281	6.11	323.4 Da LogP 2.71 TPSA 77.0	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(-c2c(C)[nH]n(-c3ccccn3)c2=O)cc1`
CHEMBL1933787	P49281	6.08	263.3 Da LogP 2.74 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2`
CHEMBL3145273	P49281	6.04	269.3 Da LogP 2.68 TPSA 50.7	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(F)cc1`
CHEMBL3145261	P49281	6.00	362.3 Da LogP 3.14 TPSA 79.8	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1C(F)(F)F`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC100053689	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC100053691	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC101463415	1.000	263.3 Da LogP 2.74 TPSA 50.9	✓ Ro5	✓ Clean	`Oc1c2c(nn1-c1ccccn1)CCc1ccccc1-2`
ZINC1501015302	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC1501016272	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016315	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC2038077522	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2038077523	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2039285652	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285653	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285654	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2039285655	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](C…`
ZINC2053493146	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493147	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493148	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC2053493149	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H]…`
ZINC221534416	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
ZINC238809244	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC238809245	1.000	510.6 Da LogP -0.45 TPSA 178.5	3 viol.	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C…`
ZINC252695223	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695224	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695225	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC252695226	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC32840893	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840894	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840901	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840902	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840904	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC58649715	1.000	496.6 Da LogP -0.84 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC59978443	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC66157001	1.000	468.5 Da LogP -1.62 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC70669940	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669941	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669942	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC70669943	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@…`
ZINC725433050	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC73240075	1.000	290.3 Da LogP 3.02 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1`
ZINC77311968	1.000	454.5 Da LogP -2.01 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H]…`
ZINC83433913	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO…`
ZINC85482724	1.000	482.6 Da LogP -1.23 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC86002923	1.000	426.5 Da LogP -2.79 TPSA 178.5	2 viol.	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)…`
ZINC98208566	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO`
ZINC32840885	0.943	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467566	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)CO`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.