Protein profile

KP13_31927

Transketolase 1

Genome: KpKP13

Gene: AHE45240.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GY70

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Amino acids 668

Annotations 6

Features 32

PDB binders 28

Druggability 0.71

Overview

Basic information about this protein and its source genome.

Accession: KP13_31927
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45240.1
Status: annotated
Amino acids: 668
Structure source: AlphaFold + ColabFold

2.2.1.1

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:0004802 Catalysis of the reversible transfer of a 2-carbon ketol group (CH2OH-CO-) from a ketose phosphate donor to an aldose phosphate acceptor. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0046872 Binding to a metal ion. GO:0009052 The branch of the pentose-phosphate shunt which does not involve oxidation reactions. It comprises a series of sugar phosphate interconversions, starting with ribulose 5-P and producing fructose 6-P and glyceraldehyde 3-P.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.778
Human E-value: 2.07e-16
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 93.797
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.71

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 0.71

Structure A0A0H3GY70

Pocket Pocket 2

P2Rank 0.869

Structure A0A0H3GY70

Pocket Pocket 1

ColabFold model

FPocket 0.463 · Pocket 1

P2Rank 0.781 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 514 / 4744 genomes with a hit

Normalized 0.108

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.2.1.1

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:0004802 Catalysis of the reversible transfer of a 2-carbon ketol group (CH2OH-CO-) from a ketose phosphate donor to an aldose phosphate acceptor.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0046872 Binding to a metal ion.
GO:0009052 The branch of the pentose-phosphate shunt which does not involve oxidation reactions. It comprises a series of sugar phosphate interconversions, starting with ribulose 5-P and producing fructose 6-P and glyceraldehyde 3-P.

Sequence Features

Domain/signature hits from InterPro and related databases.

32 records

Show feature table

Start	End	DB	Term	Name
471	487	ProSitePatterns	PS00802	Transketolase signature 2.
471	487	InterPro	IPR020826	Transketolase binding site
359	529	SMART	SM00861	Transket_pyr_3
359	529	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
331	541	FunFam	G3DSA:3.40.50.970:FF:000003	Transketolase
333	541	Gene3D	G3DSA:3.40.50.970	-
9	338	Pfam	PF00456	Transketolase, thiamine diphosphate binding domain
9	338	InterPro	IPR005474	Transketolase, N-terminal
13	278	CDD	cd02012	TPP_TK
13	278	InterPro	IPR005474	Transketolase, N-terminal
1	332	Gene3D	G3DSA:3.40.50.970	-
10	335	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
10	335	InterPro	IPR029061	Thiamin diphosphate-binding fold
10	667	PANTHER	PTHR43522	TRANSKETOLASE
10	667	InterPro	IPR033247	Transketolase family
16	36	ProSitePatterns	PS00801	Transketolase signature 1.
16	36	InterPro	IPR005474	Transketolase, N-terminal
358	528	Pfam	PF02779	Transketolase, pyrimidine binding domain
358	528	InterPro	IPR005475	Transketolase-like, pyrimidine-binding domain
554	660	Pfam	PF02780	Transketolase, C-terminal domain
554	660	InterPro	IPR033248	Transketolase, C-terminal domain
542	668	FunFam	G3DSA:3.40.50.920:FF:000003	Transketolase
537	668	SUPERFAMILY	SSF52922	TK C-terminal domain-like
537	668	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
2	330	FunFam	G3DSA:3.40.50.970:FF:000004	Transketolase
542	668	Gene3D	G3DSA:3.40.50.920	-
542	668	InterPro	IPR009014	Transketolase C-terminal/Pyruvate-ferredoxin oxidoreductase domain II
363	524	CDD	cd07033	TPP_PYR_DXS_TK_like
11	667	NCBIfam	TIGR00232	transketolase
11	667	InterPro	IPR005478	Transketolase, bacterial-like
340	530	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
340	530	InterPro	IPR029061	Thiamin diphosphate-binding fold

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_A0A0H3GY70	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31927	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				0.71

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	12.94	0.668
2	3.54	0.13
3	3.11	0.105
4	2.58	0.074
5	1.49	0.021

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				0.463
2				0.38
17				0.212

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	9.62	0.517
2	3.74	0.143
3	3.08	0.103
4	1.95	0.041
5	1.36	0.016

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.

107 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`
8EF	5XTV	P34736	426.3 Da LogP 1.37 TPSA 168.3	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)CCOP(=O)(O)OP(=O)…`
8EL	5XSA	P34736	426.3 Da LogP 1.72 TPSA 168.3	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O`
8EO	5XSM	P34736	427.3 Da LogP 1.03 TPSA 168.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)C[N+]2=C([C@@H](SC2)CCOP(=O)(O)OP…`
8FL	5XUF	P34736	442.3 Da LogP 1.04 TPSA 188.6	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)(O)OP(=…`
8GF	5XTL	P34736	109.1 Da LogP 0.37 TPSA 51.8	✓ Ro5	✓ Clean	`Cc1nccc(n1)N`
8ML	5XTX	P34736	686.5 Da LogP -2.34 TPSA 336.2	3 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN2C(SC(C2=C)CCOP(=O)(O)OP(=O)(O)…`
8N9	5XU9	P34736	484.4 Da LogP 1.48 TPSA 208.8	2 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCOP(=O)(O…`
BTB	3M49	A0A6L7H165	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
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`
E4P	5XPS	P34736	200.1 Da LogP -1.98 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H]([C@H](C=O)O)O)OP(=O)(O)O`
F6R	5I51	P34736	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O`
HSX	5XQA	P34736	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`
I22	5HJE	P34736	290.2 Da LogP -3.90 TPSA 185.0	1 viol.	✓ Clean	`C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=…`
M6T	1TKC	P23254	438.3 Da LogP 0.52 TPSA 171.8	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[…`
N1T	1TKB	P23254	423.3 Da LogP 0.81 TPSA 158.9	✓ Ro5	✓ Clean	`Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@…`
N3T	1TKA	P23254	423.3 Da LogP 0.81 TPSA 158.9	✓ Ro5	✓ Clean	`Cc1cc(c(cn1)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](…`
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`
P23	5XTL	P34736	220.1 Da LogP 0.62 TPSA 113.3	✓ Ro5	✓ Clean	`CCCO[P@@](=O)(O)OP(=O)(O)O`
PG5	3M49	A0A6L7H165	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
POP	5I5G	P34736	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=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	2R8P	P27302	685.5 Da LogP -2.79 TPSA 336.9	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H…`

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`
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`
ZINC1529626	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[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`
ZINC1532567	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532851	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC30320708	1.000	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(CO)[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`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
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@…`
ZINC8215517	0.810	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC100065511	0.793	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	0.793	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`
ZINC104869937	0.793	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	0.793	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`
ZINC85994845	0.793	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`
ZINC5132038	0.767	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)…`
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@…`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC3870277	0.724	310.1 Da LogP -2.50 TPSA 191.0	1 viol.	✓ Clean	`O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC1532839	0.700	345.3 Da LogP 0.72 TPSA 122.4	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1`
ZINC13520374	0.694	426.3 Da LogP 0.97 TPSA 163.2	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC1694013	0.690	281.4 Da LogP 0.31 TPSA 85.1	✓ Ro5	✓ Clean	`COc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44583772	0.688	356.5 Da LogP 0.66 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCS`
ZINC575432090	0.688	355.4 Da LogP -0.38 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCON`
ZINC90556280	0.688	339.4 Da LogP -0.31 TPSA 90.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCN`
ZINC90556286	0.688	312.4 Da LogP 0.65 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCS`

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.