Protein profile

PA2108

thiamine pyrophosphate protein

Genome: NC_002516.2

Gene: PA2108 Structure source: AlphaFold UniProt Q9I207

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Amino acids 590

Annotations 5

Features 23

PDB binders 38

Druggability 0.871

Overview

Basic information about this protein and its source genome.

Accession: PA2108
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2108
Status: annotated
Amino acids: 590
Structure source: AlphaFold

GO:0000287 Binding to a magnesium (Mg) ion. GO:0052737 Catalysis of the reaction: a ubiquinone + H2O + pyruvate = a ubiquinol + acetate + CO2. GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0019752 The chemical reactions and pathways involving carboxylic acids, any organic acid containing one or more carboxyl (COOH) groups or anions (COO-). 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.417
Human E-value: 4.92e-09
Gut microbiome off-target: hit
Essential (DEG): N
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 0.871

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0000287 Binding to a magnesium (Mg) ion.
GO:0052737 Catalysis of the reaction: a ubiquinone + H2O + pyruvate = a ubiquinol + acetate + CO2.
GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0019752 The chemical reactions and pathways involving carboxylic acids, any organic acid containing one or more carboxyl (COOH) groups or anions (COO-).
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
4	167	CDD	cd07039	TPP_PYR_POX
4	167	InterPro	IPR047210	Pyruvate oxidase POXB-like, pyrimidine-binding domain
1	578	PANTHER	PTHR42981	PYRUVATE DEHYDROGENASE [UBIQUINONE]
1	578	InterPro	IPR047211	Pyruvate oxidase/Pyruvate dehydrogenase [ubiquinone]-like
4	175	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
4	175	InterPro	IPR029061	Thiamin diphosphate-binding fold
345	565	Gene3D	G3DSA:3.40.50.970	-
4	171	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
4	171	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
388	543	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
388	543	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
425	444	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
425	444	InterPro	IPR000399	TPP-binding enzyme, conserved site
199	328	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
199	328	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
364	563	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
364	563	InterPro	IPR029061	Thiamin diphosphate-binding fold
365	551	CDD	cd02014	TPP_POX
365	551	InterPro	IPR047212	Pyruvate oxidase POXB-like, PP-binding domain
186	340	Gene3D	G3DSA:3.40.50.1220	-
1	177	Gene3D	G3DSA:3.40.50.970	-
189	356	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
189	356	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily

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 PA2108	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
8				0.511
1				0.206

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.

120 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
1CS	1T9B	P07342	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
1IQ	1Z8N	P17597	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C`
1MM	1T9D	P07342	381.4 Da LogP 0.49 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
1MS	3E9Y	P17597	337.3 Da LogP 1.20 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]`
1SM	6DEP	A0A1D8PJF9	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
1TB	1YI1	P17597	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
2SM	3EA4	P17597	350.4 Da LogP 1.08 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
6QK	5K2O	P17597	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC`
6QL	5K3S	P17597	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…`
6R4	5K6T	P17597	398.4 Da LogP 0.10 TPSA 138.6	✓ Ro5	✓ Clean	`CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
6R5	5K6R	P17597	390.4 Da LogP -0.31 TPSA 138.6	1 viol.	✓ Clean	`Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…`
AUJ	5WKC	P07342	—	—	—	`Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)OP(=O)…`
AYD	1N0H	P07342	382.3 Da LogP 0.98 TPSA 177.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O…`
CIE	1YBH	P17597	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CO2	6DEN	A0A1D8PJF9	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
DTT	1N0H	P07342	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
F50	5WJ1	P17597	76.1 Da LogP 0.02 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)OO`
FAB	3E9Y	P17597	855.6 Da LogP -2.87 TPSA 373.8	3 viol.	Alert	`Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…`
G87	6DER	A0A1D8PJF9	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl`
G8A	6DEN	A0A1D8PJF9	506.3 Da LogP 1.78 TPSA 136.6	1 viol.	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC`
G8G	6DEL	A0A1D8PJF9	442.3 Da LogP 1.10 TPSA 185.4	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O…`
H4V	6DEO	A0A1D8PJF9	492.3 Da LogP 1.39 TPSA 136.6	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I`
HTL	2EZU	P37063	467.4 Da LogP 1.04 TPSA 186.0	✓ Ro5	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)C)CCO[P@@](=O)(…`
NSP	1T9B	P07342	138.2 Da LogP -0.17 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN`
OXY	5IMS	P07342	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
P22	1YBH	P17597	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)OP(=O)(O)O`
P23	1T9A	P07342	220.1 Da LogP 0.62 TPSA 113.3	✓ Ro5	✓ Clean	`CCCO[P@@](=O)(O)OP(=O)(O)O`
P25	1T9B	P07342	248.1 Da LogP 1.40 TPSA 113.3	✓ Ro5	✓ Clean	`CCCCCO[P@@](=O)(O)OP(=O)(O)O`
PXD	5WJ1	P17597	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…`
PYD	1T9D	P07342	123.2 Da LogP 0.68 TPSA 51.8	✓ Ro5	✓ Clean	`Cc1cnc(nc1N)C`
PYR	6BD9	P07342	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
TDK	2EZ9	P37063	563.4 Da LogP 0.84 TPSA 235.7	3 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)…`
TDL	2EZ8	P37063	513.4 Da LogP 0.13 TPSA 226.5	2 viol.	✓ Clean	`Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO…`
TDM	3E9Y	P17597	468.4 Da LogP 2.51 TPSA 188.6	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…`
TP9	5K2O	P17597	412.3 Da LogP -0.03 TPSA 182.8	1 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…`
TZD	5K6T	P17597	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`
YF3	1T9A	P07342	212.3 Da LogP 0.78 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CNC(C)CS`
YF4	1T9A	P07342	180.3 Da LogP 0.82 TPSA 55.0	✓ Ro5	✓ Clean	`CCN(C)Cc1cnc(nc1N)C`

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
60G	P07342	8.36	410.4 Da LogP 0.93 TPSA 145.8	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC`
CHEMBL2289307	P17597	8.01	322.3 Da LogP 2.71 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289344	P17597	7.82	355.1 Da LogP 2.75 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289326	P17597	7.68	338.4 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289316	P17597	7.67	310.3 Da LogP 2.48 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1`
CHEMBL2289345	P17597	7.66	402.1 Da LogP 2.59 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1`
CHEMBL2289301	P17597	7.65	320.3 Da LogP 2.38 TPSA 100.0	✓ Ro5	✓ Clean	`CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL401913	J7HAW4	7.64	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
CHEMBL2289343	P17597	7.62	310.7 Da LogP 2.64 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289319	P17597	7.53	306.3 Da LogP 2.65 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1`
CHEMBL2313155	P07342	7.50	414.4 Da LogP -0.09 TPSA 163.6	1 viol.	✓ Clean	`CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC…`
CHEMBL2289317	P17597	7.42	371.2 Da LogP 3.11 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289300	P17597	7.36	306.3 Da LogP 1.99 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289314	P17597	7.36	342.8 Da LogP 2.01 TPSA 104.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289342	P17597	7.30	294.2 Da LogP 2.12 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1`
CHEMBL2289305	P17597	7.19	342.3 Da LogP 2.59 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1`
CHEMBL2313153	P07342	7.19	398.4 Da LogP 1.34 TPSA 138.0	✓ Ro5	✓ Clean	`CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1`
CHEMBL2289321	P17597	7.14	334.4 Da LogP 2.55 TPSA 98.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1`
CHEMBL2289322	P17597	7.05	322.3 Da LogP 2.35 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289318	P17597	6.99	418.2 Da LogP 2.95 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1`
CHEMBL2289349	P17597	6.96	344.2 Da LogP 3.00 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289346	P17597	6.89	290.3 Da LogP 2.29 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1`
CHEMBL2289315	P17597	6.74	308.7 Da LogP 2.44 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289323	P17597	6.70	336.4 Da LogP 2.74 TPSA 90.8	✓ Ro5	✓ Clean	`CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289060	P17597	6.69	337.3 Da LogP 2.25 TPSA 124.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1`
CHEMBL2289059	P17597	6.67	352.4 Da LogP 3.46 TPSA 81.5	✓ Ro5	✓ Clean	`CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289310	P17597	6.64	321.2 Da LogP 1.89 TPSA 133.9	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1`
CHEMBL2289347	P17597	6.57	304.3 Da LogP 2.55 TPSA 90.8	✓ Ro5	✓ Clean	`CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL1885280	P07342	6.46	410.4 Da LogP 0.61 TPSA 161.5	✓ Ro5	✓ Clean	`CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1`
CHEMBL2289324	P17597	6.14	350.4 Da LogP 3.13 TPSA 90.8	✓ Ro5	✓ Clean	`CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289320	P17597	6.02	360.3 Da LogP 3.36 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289306	P17597	—	291.3 Da LogP 1.57 TPSA 116.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1`

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
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…`
ZINC13827750	1.000	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…`
ZINC2382739	1.000	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1`
ZINC2526778	1.000	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1`
ZINC3851892	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC3851894	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC900590	1.000	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1`
ZINC103194086	0.845	433.4 Da LogP 1.97 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…`
ZINC3639593	0.844	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC4098944	0.811	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O…`
ZINC103209083	0.809	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC22016269	0.804	395.4 Da LogP 0.88 TPSA 149.5	✓ Ro5	✓ Clean	`CCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1`
ZINC5463312	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC1854808	0.795	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC186159	0.792	337.4 Da LogP 1.01 TPSA 123.2	✓ Ro5	✓ Clean	`COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC38334558	0.770	421.3 Da LogP 2.10 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…`
ZINC22016278	0.765	461.1 Da LogP 2.87 TPSA 123.2	✓ Ro5	✓ Clean	`COc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(C(Cl)(Cl)C…`
ZINC2521491	0.765	373.8 Da LogP 1.06 TPSA 143.4	✓ Ro5	✓ Clean	`COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(O)ccc2Cl)n1`
ZINC3149462	0.760	371.8 Da LogP 1.38 TPSA 114.4	✓ Ro5	✓ Clean	`COc1nc(C)nc(N(C)C(=O)NS(=O)(=O)c2ccccc2Cl)n1`
ZINC2831367	0.759	423.5 Da LogP 1.66 TPSA 149.5	✓ Ro5	✓ Clean	`CCCCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)…`
ZINC98050685	0.759	414.4 Da LogP -0.93 TPSA 158.8	1 viol.	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@H](C)O)…`
ZINC98050686	0.759	414.4 Da LogP -0.93 TPSA 158.8	1 viol.	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)n1nc(OC[C@@H](C)O…`
ZINC13130640	0.750	395.4 Da LogP 0.74 TPSA 149.5	✓ Ro5	✓ Clean	`CCc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)nc(OC)n1`
ZINC22016266	0.736	484.7 Da LogP 2.00 TPSA 149.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(C(Cl)…`
ZINC3176576	0.727	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC154234	0.707	292.3 Da LogP 2.34 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC300799	0.696	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
ZINC18193628	0.692	370.8 Da LogP 1.41 TPSA 117.2	✓ Ro5	✓ Clean	`Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1`
ZINC2017104	0.685	395.4 Da LogP 0.16 TPSA 149.5	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)NCc1nc(C)nc(OC)n1`
ZINC900618	0.685	395.4 Da LogP 0.71 TPSA 144.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)N(C)c1nc(C)nc(O…`
ZINC22204870	0.684	409.8 Da LogP 2.30 TPSA 136.3	✓ Ro5	✓ Clean	`COc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(-c2ccco2)n1`
ZINC38362799	0.684	390.4 Da LogP -0.10 TPSA 142.1	✓ Ro5	✓ Clean	`COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\O)n1nc(OC)n(C)c…`
ZINC1532069	0.679	381.4 Da LogP 0.69 TPSA 153.0	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(OC)n1`
ZINC34433796	0.675	220.1 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1C(=O)O`
ZINC2152	0.667	280.4 Da LogP 0.48 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1`
ZINC902231	0.660	357.8 Da LogP 1.56 TPSA 126.7	✓ Ro5	✓ Clean	`COc1nc(C)nc(N/C(O)=N\S(=O)(=O)c2ccccc2Cl)n1`
ZINC3848734	0.660	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC1226893	0.655	440.7 Da LogP 2.53 TPSA 123.2	✓ Ro5	✓ Clean	`COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C)nc(C(Cl)(Cl)Cl…`
ZINC13544772	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC609979	0.652	300.3 Da LogP 2.52 TPSA 93.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1NC(=O)Nc1nc(C)cc(C)n1`
ZINC38272350	0.649	231.0 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(Br)c1C(=O)O`
ZINC103195583	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC900605	0.640	364.4 Da LogP 1.59 TPSA 130.8	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)cc(C)n1`
ZINC221542395	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC221542457	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542513	0.638	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`

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.