Protein profile

KP13_01880

Pyruvate dehydrogenase E1 component

Genome: KpKP13

Gene: AHE46320.1 aceE Structure source: AlphaFold + ColabFold UniProt A0A0H3GMN6

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Amino acids 887

Annotations 5

Features 24

PDB binders 12

Druggability 0.731

Overview

Basic information about this protein and its source genome.

Accession: KP13_01880
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46320.1 aceE
Status: annotated
Amino acids: 887
Structure source: AlphaFold + ColabFold

1.2.4.1

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. 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:0000287 Binding to a magnesium (Mg) ion. GO:0004739 Catalysis of the reaction: N(6)-[(R)-lipoyl]-L-lysyl-[protein] + pyruvate + H+ = N(6)-[(R)-S(8)-acetyldihydrolipoyl]-L-lysyl-[protein] + CO2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.756
Human E-value: 7.35e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.152
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.65

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 0.731

Structure A0A0H3GMN6

Pocket Pocket 5

P2Rank 0.404

Structure A0A0H3GMN6

Pocket Pocket 1

ColabFold model

FPocket 0.899 · Pocket 51

P2Rank 0.707 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 261 / 4744 genomes with a hit

Normalized 0.055

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

1.2.4.1

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
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:0000287 Binding to a magnesium (Mg) ion.
GO:0004739 Catalysis of the reaction: N(6)-[(R)-lipoyl]-L-lysyl-[protein] + pyruvate + H+ = N(6)-[(R)-S(8)-acetyldihydrolipoyl]-L-lysyl-[protein] + CO2.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
488	700	Pfam	PF17831	Pyruvate dehydrogenase E1 component middle domain
488	700	InterPro	IPR041621	Pyruvate dehydrogenase E1 component, middle domain
133	294	Pfam	PF00456	Transketolase, thiamine diphosphate binding domain
133	294	InterPro	IPR005474	Transketolase, N-terminal
472	706	FunFam	G3DSA:3.40.50.970:FF:000009	Pyruvate dehydrogenase E1 component
472	706	Gene3D	G3DSA:3.40.50.970	-
1	887	PIRSF	PIRSF000156	Pyruvate_dh_E1
1	887	InterPro	IPR004660	Pyruvate dehydrogenase E1 component
59	469	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
59	469	InterPro	IPR029061	Thiamin diphosphate-binding fold
474	701	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
474	701	InterPro	IPR029061	Thiamin diphosphate-binding fold
5	886	NCBIfam	TIGR00759	pyruvate dehydrogenase (acetyl-transferring), homodimeric type
5	886	InterPro	IPR004660	Pyruvate dehydrogenase E1 component
702	885	SUPERFAMILY	SSF52922	TK C-terminal domain-like
702	885	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
707	887	Gene3D	G3DSA:3.40.50.920	-
707	887	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
57	471	FunFam	G3DSA:3.40.50.970:FF:000011	Pyruvate dehydrogenase E1 component
76	461	CDD	cd02017	TPP_E1_EcPDC_like
76	461	InterPro	IPR035807	Pyruvate dehydrogenase E1 component, N-terminal
58	471	Gene3D	G3DSA:3.40.50.970	-
67	861	PANTHER	PTHR43825	PYRUVATE DEHYDROGENASE E1 COMPONENT
707	887	FunFam	G3DSA:3.40.50.920:FF:000005	Pyruvate dehydrogenase E1 component

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_A0A0H3GMN6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01880	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
5				0.731
1				0.391

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	8.18	0.436
2	5.95	0.292
3	3.26	0.113
4	2.97	0.096
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
51				0.899
2				0.885
1				0.587

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	9.88	0.531
2	9.17	0.491
3	6.13	0.304
4	2.8	0.087
5	1.54	0.023

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.

90 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…`
5SP	6TJ9	P27302	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](C(=O)CO)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`
NDQ	6TJ8	P27302	441.3 Da LogP 0.54 TPSA 178.2	✓ Ro5	✓ Clean	`Cc1c(sc[n+]1Cc2cnc(nc2N)OC)CCOP(=O)(O)OP(=O)(O)O`
R5P	3M6L	Q0P7Y3	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`C(C(C(C(C=O)O)O)O)OP(=O)(O)O`
RP5	3M7I	Q0P7Y3	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(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)…`
T5X	2R8O	P27302	655.4 Da LogP -2.15 TPSA 316.6	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H…`
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	2G25	P0AFG8	563.4 Da LogP 0.84 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)…`
TZD	1RP7	P0AFG8	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)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`
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`
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
ZINC12504154	1.000	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O`
ZINC13540298	1.000	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…`
ZINC1530556	1.000	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`
ZINC1532546	1.000	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O`
ZINC22116391	1.000	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	1.000	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`
ZINC3869426	1.000	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`
ZINC4096190	1.000	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O`
ZINC4228241	1.000	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O`
ZINC4521831	1.000	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O`
ZINC8551307	1.000	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`
ZINC8551308	1.000	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`
ZINC100351935	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@…`
ZINC1529564	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@…`
ZINC1532533	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC1532857	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C…`
ZINC3581460	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C…`
ZINC38276879	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC38276880	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H…`
ZINC3869397	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C…`
ZINC3875374	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC3875375	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC4095545	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC4095546	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H…`
ZINC4096188	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@…`
ZINC8551507	0.962	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC100033330	0.889	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	0.889	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	0.889	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	0.889	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…`
ZINC12503760	0.889	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	0.889	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`
ZINC19850142	0.889	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`
ZINC2508229	0.889	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`
ZINC4545927	0.889	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	0.889	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	0.889	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…`
ZINC1532601	0.778	200.1 Da LogP -1.98 TPSA 124.3	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC32786787	0.778	200.1 Da LogP -1.98 TPSA 124.3	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC13516910	0.759	244.1 Da LogP -2.42 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC2562340	0.759	244.1 Da LogP -2.42 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC4097102	0.742	259.2 Da LogP -3.14 TPSA 162.7	1 viol.	✓ Clean	`N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC4097103	0.742	259.2 Da LogP -3.14 TPSA 162.7	1 viol.	✓ Clean	`N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@…`
ZINC100657408	0.677	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`
ZINC215934438	0.677	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	0.677	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	0.677	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	0.677	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`
ZINC56870785	0.677	228.1 Da LogP -1.40 TPSA 116.5	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O`
ZINC2152	0.667	280.4 Da LogP 0.48 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1`

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.