Protein profile

KP13_03754

putative manganese transport protein mntH

Genome: KpKP13

Gene: AHE43373.1 mntH Structure source: AlphaFold + ColabFold UniProt A0A0H3GTA3

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Amino acids 392

Annotations 9

Features 50

PDB binders 3

Druggability 0.985

Overview

Basic information about this protein and its source genome.

Accession: KP13_03754
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43373.1 mntH
Status: annotated
Amino acids: 392
Structure source: AlphaFold + ColabFold

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:0046873 Enables the transfer of metal ions from one side of a membrane to the other. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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:0015086 Enables the transfer of cadmium (Cd) ions from one side of a membrane to the other. GO:0005384 Enables the transfer of manganese (Mn) ions from one side of a membrane to the other.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 46.377
Human E-value: 4.91e-17
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 41.514
DEG E-value: 4.15e-89
Localization: CytoplasmicMembrane
ColabFold pLDDT: 82.17

Selected Druggability evidence

AlphaFold / UniProt model

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 0.985

Structure A0A0H3GTA3

Pocket Pocket 2

P2Rank 0.846

Structure A0A0H3GTA3

Pocket Pocket 1

ColabFold model

FPocket 0.715 · Pocket 22

P2Rank 0.394 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 129 / 4744 genomes with a hit

Normalized 0.027

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

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:0046873 Enables the transfer of metal ions from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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:0015086 Enables the transfer of cadmium (Cd) ions from one side of a membrane to the other.
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

50 records

Show feature table

Start	End	DB	Term	Name
262	292	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
328	349	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
327	349	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
125	135	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
218	240	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	356	NCBIfam	TIGR01197	metal ion transporter, metal ion (Mn2+/Fe2+) transporter (Nramp) family
1	356	InterPro	IPR001046	NRAMP family
74	97	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
216	242	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
17	362	Pfam	PF01566	Natural resistance-associated macrophage protein
17	362	InterPro	IPR001046	NRAMP family
278	297	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
278	297	InterPro	IPR001046	NRAMP family
129	150	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
129	150	InterPro	IPR001046	NRAMP family
179	202	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
179	202	InterPro	IPR001046	NRAMP family
104	123	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
104	123	InterPro	IPR001046	NRAMP family
76	102	PRINTS	PR00447	Natural resistance-associated macrophage protein signature
76	102	InterPro	IPR001046	NRAMP family
2	355	NCBIfam	NF037982	Nramp family divalent metal transporter
243	261	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
260	282	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
98	102	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
136	155	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
293	303	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	30	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
175	197	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
31	54	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	215	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
103	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
33	55	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
303	322	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
392	392	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
350	369	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
156	174	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
304	322	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	389	PANTHER	PTHR11706	SOLUTE CARRIER PROTEIN FAMILY 11 MEMBER
1	389	InterPro	IPR001046	NRAMP family
102	124	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
323	327	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
175	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	388	Hamap	MF_00221	Divalent metal cation transporter MntH [mntH].
1	388	InterPro	IPR001046	NRAMP family
55	73	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
75	97	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
370	391	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	155	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.

Loading 3D structure...

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Structural evidence

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GTA3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03754	ColabFold	—	—	full sequence	—	Loaded

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
2				0.985
32				0.444

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	12.67	0.658
2	11.74	0.623
3	3.62	0.136
4	2.47	0.068
5	1.87	0.037

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
22				0.715
20				0.658

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	9.08	0.486
2	5.75	0.279
3	2.22	0.054
4	1.97	0.041

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.