Protein profile

PA1502

glyoxylate carboligase

Genome: NC_002516.2

Gene: PA1502 gcl Structure source: AlphaFold UniProt Q9I3L0

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Amino acids 591

Annotations 9

Features 22

PDB binders 16

Druggability 0.634

Overview

Basic information about this protein and its source genome.

Accession: PA1502
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1502 gcl
Status: annotated
Amino acids: 591
Structure source: AlphaFold

GO:0005948 A dimeric (a large and a small chain) or tetrameric (two large and two small chains) enzyme complex. Catalyzes the formation of acetolactate from pyruvate. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0000287 Binding to a magnesium (Mg) ion. GO:0009028 Catalysis of the reaction: 2 glyoxylate + H+ = 2-hydroxy-3-oxopropanoate + 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:0009436 The chemical reactions and pathways resulting in the breakdown of glyoxylate, the anion of glyoxylic acid, HOC-COOH.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.962
Human E-value: 3.6e-06
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

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 0.634

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

9 GO

Gene Ontology (GO)

GO:0005948 A dimeric (a large and a small chain) or tetrameric (two large and two small chains) enzyme complex. Catalyzes the formation of acetolactate from pyruvate.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0009028 Catalysis of the reaction: 2 glyoxylate + H+ = 2-hydroxy-3-oxopropanoate + 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:0009436 The chemical reactions and pathways resulting in the breakdown of glyoxylate, the anion of glyoxylic acid, HOC-COOH.
GO:0009097 OBSOLETE. The chemical reactions and pathways resulting in the formation of isoleucine, (2R*,3R*)-2-amino-3-methylpentanoic acid.
GO:0009099 The chemical reactions and pathways resulting in the formation of valine, 2-amino-3-methylbutanoic acid.
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.

22 records

Show feature table

Start	End	DB	Term	Name
359	582	Gene3D	G3DSA:3.40.50.970	-
193	358	Gene3D	G3DSA:3.40.50.1220	-
1	187	FunFam	G3DSA:3.40.50.970:FF:000007	Acetolactate synthase
5	172	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
5	172	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
3	559	PANTHER	PTHR18968	THIAMINE PYROPHOSPHATE ENZYMES
3	559	InterPro	IPR045229	Thiamine pyrophosphate enzyme
393	553	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
393	553	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
194	328	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
194	328	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
161	350	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
161	350	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
8	163	CDD	cd07035	TPP_PYR_POX_like
186	361	FunFam	G3DSA:3.40.50.1220:FF:000008	Acetolactate synthase
1	185	Gene3D	G3DSA:3.40.50.970	-
3	184	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
3	184	InterPro	IPR029061	Thiamin diphosphate-binding fold
369	567	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
369	567	InterPro	IPR029061	Thiamin diphosphate-binding fold
2	590	NCBIfam	TIGR01504	glyoxylate carboligase
2	590	InterPro	IPR006397	Glyoxylate carboligase

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

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1502	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
1				0.634
2				0.417

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.

103 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
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	1YHY	P17597	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	1YI0	P17597	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
2SM	3EA4	P17597	350.4 Da LogP 1.08 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)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…`
DTT	2PAN	P0AEP7	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]([…`
P22	1YBH	P17597	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[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(…`
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(=…`

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
CHEMBL401913	Q8S3J0	8.72	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
CHEMBL2269035	C0L093	8.11	372.4 Da LogP 2.23 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1`
CIE	P17597	8.10	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CHEMBL2269037	C0L093	8.06	433.3 Da LogP 2.85 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1`
CHEMBL2269036	C0L093	8.03	388.8 Da LogP 2.74 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
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`
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`
1CS	A7XBP7	7.52	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
6QK	P17597	7.49	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC`
CHEMBL2269024	C0L093	7.49	354.4 Da LogP 2.09 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1`
CHEMBL2269030	C0L093	7.43	374.8 Da LogP 2.44 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
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`
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`
1TB	P17597	6.60	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
CHEMBL2289347	P17597	6.57	304.3 Da LogP 2.55 TPSA 90.8	✓ Ro5	✓ Clean	`CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
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)…`
ZINC1854808	1.000	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
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`
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)…`
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…`
ZINC5463312	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
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…`
ZINC103209083	0.761	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC3176576	0.744	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC680262	0.712	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nc2n1`
ZINC300799	0.711	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)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`
ZINC85793	0.686	317.4 Da LogP 1.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3C)nc2n1`
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…`
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`
ZINC85801	0.660	337.8 Da LogP 2.20 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3Cl)nc2n1`
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`
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`
ZINC9646247	0.636	318.3 Da LogP 2.54 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1`
ZINC3848736	0.633	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC3639593	0.625	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC8659804	0.625	348.3 Da LogP 1.45 TPSA 132.4	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccccc3[N+](=O)[O-])nc2…`
ZINC4747578	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC4747579	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC3848734	0.608	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC8215517	0.600	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC221542346	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542395	0.593	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	0.593	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	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC754111	0.592	425.5 Da LogP 3.16 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…`
ZINC706005	0.589	366.8 Da LogP 2.21 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)c(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c(Cl)n1`
ZINC81537	0.589	321.3 Da LogP 1.68 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc(F)c3)nc2n1`
ZINC970383	0.589	372.2 Da LogP 2.85 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)nc2n1`
ZINC6069851	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC6069852	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC481639	0.582	325.3 Da LogP 1.51 TPSA 89.3	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1`
ZINC154232	0.578	277.2 Da LogP 1.38 TPSA 103.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccnc2C(=O)O)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.