Protein profile

VK055_2182

1-deoxy-D-xylulose-5-phosphate synthase

Genome: KpATCC43816

Gene: AIK80787.1 dxs Structure source: Experimental + ColabFold UniProt A6T5F3

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Amino acids 620

Annotations 3

Features 33

PDB binders 13

Druggability 0.978

Overview

Basic information about this protein and its source genome.

Accession: VK055_2182
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80787.1 dxs
Status: annotated
Amino acids: 620
Structure source: Experimental + ColabFold

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0016114 The chemical reactions and pathways resulting in the formation of terpenoids, any member of a class of compounds characterized by an isoprenoid chemical structure. GO:0008661 Catalysis of the reaction: D-glyceraldehyde 3-phosphate + H+ + pyruvate = 1-deoxy-D-xylulose 5-phosphate + CO2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.993
Human E-value: 8.39e-17
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 91.129
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 91.34

Selected Druggability evidence

PDB experimental structure

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 0.978

Structure 8BZX

Pocket Pocket 1

P2Rank 0.941

Structure 8BZX

Pocket Pocket 1

ColabFold model

FPocket 0.981 · Pocket 1

P2Rank 0.985 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 266 / 4744 genomes with a hit

Normalized 0.056

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0016114 The chemical reactions and pathways resulting in the formation of terpenoids, any member of a class of compounds characterized by an isoprenoid chemical structure.
GO:0008661 Catalysis of the reaction: D-glyceraldehyde 3-phosphate + H+ + pyruvate = 1-deoxy-D-xylulose 5-phosphate + CO2.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
47	288	CDD	cd02007	TPP_DXS
47	288	InterPro	IPR005477	Deoxyxylulose-5-phosphate synthase
320	479	Pfam	PF02779	Transketolase, pyrimidine binding domain
320	479	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
317	504	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
317	504	InterPro	IPR029061	Thiamin diphosphate-binding fold
13	282	Pfam	PF13292	1-deoxy-D-xylulose-5-phosphate synthase
13	282	InterPro	IPR005477	Deoxyxylulose-5-phosphate synthase
318	486	FunFam	G3DSA:3.40.50.970:FF:000005	1-deoxy-D-xylulose-5-phosphate synthase
10	620	Hamap	MF_00315	1-deoxy-D-xylulose-5-phosphate synthase [dxs].
10	620	InterPro	IPR005477	Deoxyxylulose-5-phosphate synthase
319	484	SMART	SM00861	Transket_pyr_3
319	484	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
11	619	NCBIfam	TIGR00204	1-deoxy-D-xylulose-5-phosphate synthase
11	619	InterPro	IPR005477	Deoxyxylulose-5-phosphate synthase
323	478	CDD	cd07033	TPP_PYR_DXS_TK_like
425	441	ProSitePatterns	PS00802	Transketolase signature 2.
425	441	InterPro	IPR020826	Transketolase binding site
492	619	SUPERFAMILY	SSF52922	TK C-terminal domain-like
492	619	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
1	291	Gene3D	G3DSA:3.40.50.970	-
495	611	Pfam	PF02780	Transketolase, C-terminal domain
495	611	InterPro	IPR033248	Transketolase, C-terminal domain
318	493	Gene3D	G3DSA:3.40.50.970	-
36	55	ProSitePatterns	PS00801	Transketolase signature 1.
36	55	InterPro	IPR005474	Transketolase, N-terminal
5	619	PANTHER	PTHR43322	1-D-DEOXYXYLULOSE 5-PHOSPHATE SYNTHASE-RELATED
5	619	InterPro	IPR005477	Deoxyxylulose-5-phosphate synthase
10	381	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
10	381	InterPro	IPR029061	Thiamin diphosphate-binding fold
495	620	Gene3D	G3DSA:3.40.50.920	-
495	620	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
495	620	FunFam	G3DSA:3.40.50.920:FF:000002	1-deoxy-D-xylulose-5-phosphate synthase

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 8BZX	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_2182	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				0.978
1				0.95

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	38.84	0.961
2	32.24	0.942
3	3.54	0.13
4	3.06	0.102
5	1.93	0.04

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				0.981

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				43.37	0.97
2				0.87	0.003

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.

93 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
1U0	4KXY	P29401	483.4 Da LogP 1.12 TPSA 205.5	1 viol.	✓ Clean	`Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)…`
1Y7	4KXX	P29401	292.2 Da LogP -4.11 TPSA 188.1	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H]([C@@H]([C@@H](COP(=O)(O)O…`
COI	1QS0	P09061	130.1 Da LogP 0.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C)CC(=O)C(=O)O`
DPO	2O1S	P77488	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
DX5	4KXW	P29401	232.1 Da LogP -2.83 TPSA 147.7	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O`
HTL	6OUW	Q9RUB5	467.4 Da LogP 1.04 TPSA 186.0	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…`
PYR	3DV0	P21874	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
S6P	4KXU	P29401	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)…`
T6F	6HA3	P29401	685.5 Da LogP -2.79 TPSA 336.9	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H…`
TDK	6OUV	Q9RUB5	563.4 Da LogP 0.84 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)…`
THV	2BEU	P21953	496.4 Da LogP 1.75 TPSA 189.2	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCO[P@@…`
THW	2BEW	P21953	530.4 Da LogP 2.14 TPSA 189.2	1 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[…`
THY	2BEV	P21953	510.4 Da LogP 2.14 TPSA 189.2	1 viol.	✓ Clean	`CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=…`

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
CHEMBL403691	P29401	8.33	306.4 Da LogP 1.78 TPSA 69.1	✓ Ro5	✓ Clean	`CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C`
CHEMBL255603	P29401	8.15	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(N)nc1`
CHEMBL271044	P29401	8.08	278.4 Da LogP 1.52 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1cc(C)c(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL256627	P29401	8.06	278.4 Da LogP 1.47 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1ccc(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL270613	P29401	8.05	284.8 Da LogP 1.56 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N`
CHEMBL401948	P29401	8.05	320.2 Da LogP -1.44 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(Cl)nc1N.[Cl-]`
0YN	P29401	7.92	263.4 Da LogP 1.86 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1c(csc1CCO)Cc2cnc(nc2N)C`
TZD	P29401	7.80	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`
CHEMBL252086	P29401	7.75	299.8 Da LogP -1.78 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]`
CHEMBL403212	P29401	7.68	292.4 Da LogP 1.78 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1sc(CCO)c(C)[n+]1Cc1ccc(C)nc1N`
CHEMBL401817	P29401	7.66	424.3 Da LogP 1.45 TPSA 156.1	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)…`
CHEMBL256831	P29401	7.64	307.4 Da LogP 0.86 TPSA 92.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1`
CHEMBL402329	P29401	7.60	278.4 Da LogP 1.52 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1`
CHEMBL402566	P29401	7.60	280.4 Da LogP 0.40 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2CO)c(N)n1`
CHEMBL255340	P29401	7.57	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc([C@@H](O)CO)c2C)c(N)n1`
CHEMBL252441	P29401	7.55	313.9 Da LogP -1.47 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C)sc(CCO)c2C)c(N)n1.[Cl-]`
CHEMBL258077	P29401	7.55	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc([C@H](O)CO)c2C)c(N)n1`
CHEMBL256454	P29401	7.54	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2)c(N)n1`
CHEMBL255339	P29401	7.52	308.4 Da LogP 1.27 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2c(C(C)O)sc(CCO)c2C)c(N)n1`
CHEMBL270632	P29401	7.44	264.4 Da LogP 1.21 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2cc(CCO)sc2C)c(N)n1`
CHEMBL403365	P29401	7.44	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cccnc1N`
CHEMBL255541	P29401	7.40	278.4 Da LogP 1.47 TPSA 63.0	✓ Ro5	✓ Clean	`CCc1c(CCO)sc[n+]1Cc1ccc(C)nc1N`
CHEMBL255542	P29401	7.28	280.4 Da LogP 0.70 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(C(O)CO)c2C)c(N)n1`
CHEMBL429246	P29401	7.24	275.4 Da LogP 0.78 TPSA 86.8	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(C#N)nc1N`
CHEMBL271521	P29401	7.19	250.3 Da LogP 0.90 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cnccc1N`
CHEMBL270168	P29401	6.98	318.3 Da LogP 1.92 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccc(C(F)(F)F)nc1N`
CHEMBL252637	P29401	6.96	285.8 Da LogP -2.09 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cccnc1N.[Cl-]`
CHEMBL270384	P29401	6.96	376.2 Da LogP 1.51 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cc(I)cnc1N`
CHEMBL2104121	Q9RUB5	6.94	460.8 Da LogP -2.15 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)…`
CHEMBL430409	P29401	6.77	423.3 Da LogP 1.56 TPSA 148.7	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(C)(=O)OP(=O)(O)O)c2C)c(N)…`

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
ZINC8215517	0.981	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC2516111	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO`
ZINC2522704	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC3869812	0.958	262.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC1532839	0.852	345.3 Da LogP 0.72 TPSA 122.4	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1`
ZINC13520374	0.807	426.3 Da LogP 0.97 TPSA 163.2	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC5975509	0.731	202.1 Da LogP -2.19 TPSA 127.5	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H](O)[C@H](O)CO`
ZINC5159740	0.690	307.4 Da LogP 1.18 TPSA 82.0	✓ Ro5	✓ Clean	`CC(=O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C`
ZINC1569986051	0.672	324.5 Da LogP 1.50 TPSA 88.8	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=N)S)c2C)c(N)n1`
ZINC65748831	0.667	345.4 Da LogP 0.43 TPSA 119.3	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOS(=O)(=O)O)c2C)c(N)n1`
ZINC49153	0.643	265.4 Da LogP 0.61 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC167956596	0.625	281.4 Da LogP 1.55 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCS)c2C)c(N)n1`
ZINC3209500	0.625	369.5 Da LogP 2.47 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)c3ccccc3)c2C)c(N)n1`
ZINC5132038	0.625	290.2 Da LogP -3.90 TPSA 185.0	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC100033330	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC100067275	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC100889630	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC104861723	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O…`
ZINC12501558	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(…`
ZINC12501560	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O…`
ZINC12501562	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)…`
ZINC12501564	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(…`
ZINC12503760	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC12503763	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532623	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(…`
ZINC19850142	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC2047359	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O…`
ZINC2508229	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC2545091	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O…`
ZINC3869602	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=…`
ZINC3869603	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O…`
ZINC3869604	0.613	276.1 Da LogP -3.38 TPSA 185.0	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)…`
ZINC4545927	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(…`
ZINC4545928	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O…`
ZINC4545929	0.613	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O…`
ZINC100065511	0.594	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC100085043	0.594	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC100657408	0.594	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC104869937	0.594	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC13537943	0.594	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC215934438	0.594	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC255961849	0.594	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC255961850	0.594	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC5132021	0.594	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC85994845	0.594	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC13540298	0.591	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…`
ZINC1497913	0.588	427.6 Da LogP 3.23 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)C3C4CC5CC(C4)CC3C5)c2C…`
ZINC8398853	0.588	441.6 Da LogP 3.77 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)CC34CC5CC(CC(C5)C3)C4)…`
ZINC1530556	0.581	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC3606137	0.581	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`

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.