Protein profile

PA4334

manganese transporter MntH

Genome: NC_002516.2

Gene: mntH1 PA4334 Structure source: AlphaFold UniProt Q9RPF3

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Amino acids 418

Annotations 6

Features 58

PDB binders 3

Druggability 0.773

Overview

Basic information about this protein and its source genome.

Accession: PA4334
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: mntH1 PA4334
Status: annotated
Amino acids: 418
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:0046872 Binding to a metal ion. GO:0046873 Enables the transfer of metal ions from one side of a membrane to the other. 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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.636
Human E-value: 1.78e-14
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 0.773

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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:0046872 Binding to a metal ion.
GO:0046873 Enables the transfer of metal ions from one side of a membrane to the other.
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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

58 records

Show feature table

Start	End	DB	Term	Name
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
11	385	NCBIfam	TIGR01197	metal ion transporter, metal ion (Mn2+/Fe2+) transporter (Nramp) family
11	385	InterPro	IPR001046	NRAMP family
24	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
141	151	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
213	237	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
301	330	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
29	43	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
13	23	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
121	140	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
355	376	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
193	212	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
282	300	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
152	174	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	28	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
377	395	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
151	173	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
194	212	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
418	418	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
277	299	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
116	120	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
396	417	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
350	354	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	417	Hamap	MF_00221	Divalent metal cation transporter MntH [mntH].
4	417	InterPro	IPR001046	NRAMP family
91	115	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
240	262	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
43	65	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	346	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
329	346	InterPro	IPR001046	NRAMP family
301	320	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
301	320	InterPro	IPR001046	NRAMP family
361	380	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
361	380	InterPro	IPR001046	NRAMP family
197	220	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
197	220	InterPro	IPR001046	NRAMP family
120	139	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
120	139	InterPro	IPR001046	NRAMP family
92	118	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
92	118	InterPro	IPR001046	NRAMP family
145	166	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
145	166	InterPro	IPR001046	NRAMP family
9	413	PANTHER	PTHR11706	SOLUTE CARRIER PROTEIN FAMILY 11 MEMBER
9	413	InterPro	IPR001046	NRAMP family
33	390	Pfam	PF01566	Natural resistance-associated macrophage protein
33	390	InterPro	IPR001046	NRAMP family
263	281	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
117	139	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
71	90	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
175	193	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
331	349	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	382	NCBIfam	NF037982	Nramp family divalent metal transporter
331	353	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
238	262	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
395	417	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
91	113	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
44	70	Phobius	TRANSMEMBRANE	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

0 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4334	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
4				0.773
8				0.502
10				0.448
1				0.375

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.