Protein profile

PA0350

dihydrofolate reductase

Genome: NC_002516.2

Gene: folA PA0350 Structure source: AlphaFold UniProt Q9I6E3

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Amino acids 168

Annotations 10

Features 20

PDB binders 13

Druggability 0.736

Overview

Basic information about this protein and its source genome.

Accession: PA0350
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: folA PA0350
Status: annotated
Amino acids: 168
Structure source: AlphaFold

1.5.1.3

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+. GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH. GO:0070401 Binding to the oxidized form, NADP+, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions. GO:0046452 The chemical reactions and pathways involving dihydrofolate, the dihydroxylated derivative of folate. GO:0046655 The chemical reactions and pathways involving folic acid, pteroylglutamic acid. Folic acid is widely distributed as a member of the vitamin B complex and is essential for the synthesis of purine and pyrimidines.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.741
Human E-value: 4.7e-09
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

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 0.736

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MARPLAMIAALGENRAIGIDNRLPWRLPADLKHFKAMTLGKPVIMGRKTWDSLGRPLPGRLNLVVSRQAGLALEGAEVFASLDAALARAEAWAQAEDADELMLIGGAQLYAEALPRAARLYLTRVGLAPEGDAFFPEIDGAAWRLASSIEHAAADDAPAYAFEVWERR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

1.5.1.3

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
GO:0050661 Binding to nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NADP+, or the reduced form, NADPH.
GO:0070401 Binding to the oxidized form, NADP+, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions.
GO:0046452 The chemical reactions and pathways involving dihydrofolate, the dihydroxylated derivative of folate.
GO:0046655 The chemical reactions and pathways involving folic acid, pteroylglutamic acid. Folic acid is widely distributed as a member of the vitamin B complex and is essential for the synthesis of purine and pyrimidines.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.
GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.
GO:0006545 The chemical reactions and pathways resulting in the formation of glycine, aminoethanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
3	168	FunFam	G3DSA:3.40.430.10:FF:000001	Dihydrofolate reductase
4	168	Gene3D	G3DSA:3.40.430.10	Dihydrofolate Reductase, subunit A
4	168	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
5	166	PANTHER	PTHR48069	DIHYDROFOLATE REDUCTASE
5	166	InterPro	IPR012259	Dihydrofolate reductase
16	38	ProSitePatterns	PS00075	Dihydrofolate reductase (DHFR) domain signature.
16	38	InterPro	IPR017925	Dihydrofolate reductase conserved site
100	114	PRINTS	PR00070	Dihydrofolate reductase signature
30	38	PRINTS	PR00070	Dihydrofolate reductase signature
16	26	PRINTS	PR00070	Dihydrofolate reductase signature
43	54	PRINTS	PR00070	Dihydrofolate reductase signature
4	168	SUPERFAMILY	SSF53597	Dihydrofolate reductase-like
5	151	CDD	cd00209	DHFR
5	151	InterPro	IPR001796	Dihydrofolate reductase domain
1	168	PIRSF	PIRSF000194	DHFR
1	168	InterPro	IPR012259	Dihydrofolate reductase
4	167	ProSiteProfiles	PS51330	Dihydrofolate reductase (DHFR) domain profile.
4	167	InterPro	IPR001796	Dihydrofolate reductase domain
5	167	Pfam	PF00186	Dihydrofolate reductase
5	167	InterPro	IPR001796	Dihydrofolate reductase domain

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 + 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 PA0350	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				0.736

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.

163 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
31I	4ELE	Q81R22	486.6 Da LogP 3.84 TPSA 129.0	✓ Ro5	✓ Clean	`CC(C)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)…`
34R	4ELB	Q81R22	520.6 Da LogP 4.23 TPSA 129.0	1 viol.	✓ Clean	`COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3ccccc3C=N2)…`
34S	4ELB	Q81R22	520.6 Da LogP 4.23 TPSA 129.0	1 viol.	✓ Clean	`COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)c…`
35I	4ELF	Q81R22	540.5 Da LogP 4.52 TPSA 129.0	1 viol.	✓ Clean	`COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)C…`
52I	4ELG	Q81R22	500.6 Da LogP 4.23 TPSA 129.0	1 viol.	✓ Clean	`CC(C)C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3O…`
52J	4ELG	Q81R22	500.6 Da LogP 4.23 TPSA 129.0	1 viol.	✓ Clean	`CC(C)C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC…`
53I	4ELH	Q81R22	498.6 Da LogP 4.15 TPSA 129.0	✓ Ro5	✓ Clean	`CC(=C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC…`
53J	4ELH	Q81R22	498.6 Da LogP 4.15 TPSA 129.0	✓ Ro5	✓ Clean	`CC(=C[C@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)…`
5WB	3JWK	Q81R22	358.4 Da LogP 1.71 TPSA 114.7	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC`
6DR	3SA1	Q81R22	359.4 Da LogP 2.87 TPSA 99.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3`
9DR	3SAI	Q81R22	359.4 Da LogP 2.87 TPSA 99.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3`
FOL	3TQB	Q83AB2	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c…`
TOP	3TQ8	Q83AB2	290.3 Da LogP 1.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N`

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
CHEMBL32039	Q8Z9J9	8.35	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL31891	Q8Z9J9	8.18	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
CHEMBL57787	Q8Z9J9	8.12	300.4 Da LogP 2.28 TPSA 96.3	✓ Ro5	✓ Clean	`C=C(C)c1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL56318	Q8Z9J9	8.07	306.4 Da LogP 1.97 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC`
CHEMBL53516	Q8Z9J9	7.96	288.4 Da LogP 0.78 TPSA 118.3	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CO)c1CO`
MTX	Q81R22	7.91	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
CHEMBL437567	Q81R22	7.82	440.4 Da LogP 0.40 TPSA 210.5	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N…`
CHEMBL57582	Q8Z9J9	7.82	284.4 Da LogP 2.92 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC`
CHEMBL56757	Q8Z9J9	7.77	304.4 Da LogP 1.27 TPSA 105.5	✓ Ro5	✓ Clean	`COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC`
KUP	Q8Z9J9	7.72	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(cc1OC)Cc2cnc(nc2N)N`
CHEMBL287241	Q8Z9J9	7.71	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1`
CHEMBL23746	P04174	7.70	300.4 Da LogP 2.84 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O`
CHEMBL277391	Q8Z9J9	7.69	298.3 Da LogP 2.26 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F`
CHEMBL57034	Q8Z9J9	7.69	302.4 Da LogP 2.42 TPSA 96.3	✓ Ro5	✓ Clean	`CCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1`
CHEMBL60913	Q8Z9J9	7.69	288.4 Da LogP 2.03 TPSA 96.3	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1`
CHEMBL291931	Q8Z9J9	7.66	336.4 Da LogP 2.82 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1`
CHEMBL118480	P04174	7.55	468.0 Da LogP 2.15 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cc(I)c(O)c(I)c2)c(N)n1`
CHEMBL120366	P04174	7.55	482.1 Da LogP 2.45 TPSA 87.0	✓ Ro5	✓ Clean	`COc1c(I)cc(Cc2cnc(N)nc2N)cc1I`
CHEMBL440946	P04174	7.54	300.4 Da LogP 3.18 TPSA 98.0	✓ Ro5	✓ Clean	`CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O`
CHEMBL59369	Q8Z9J9	7.54	246.3 Da LogP 0.95 TPSA 107.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)ccc1O`
CHEMBL22146	Q8Z9J9	7.53	336.4 Da LogP 2.82 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1`
CHEMBL56468	Q8Z9J9	7.41	316.4 Da LogP 2.81 TPSA 96.3	✓ Ro5	✓ Clean	`CCCOc1cc(Cc2cnc(N)nc2N)cc(OCCC)c1`
CHEMBL334021	P04174	7.37	602.2 Da LogP 4.29 TPSA 96.3	1 viol.	✓ Clean	`Nc1ncc(Cc2cc(I)c(OCCCOc3ccccc3)c(I)c2)c(N)n1`
CHEMBL279455	P04174	7.36	300.4 Da LogP 2.76 TPSA 87.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC`
CHEMBL432987	P04174	7.35	316.4 Da LogP 1.73 TPSA 107.3	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCO`
CHEMBL1652302	Q81R22	7.34	228.3 Da LogP 2.89 TPSA 32.7	✓ Ro5	✓ Clean	`C=CC(=O)N1N=Cc2ccccc2C1CCC`
CHEMBL116993	P04174	7.32	406.5 Da LogP 3.95 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc1ccccc1`
CHEMBL220159	Q81R22	7.31	328.4 Da LogP 1.57 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC`
CHEMBL25888	P04174	7.31	286.4 Da LogP 2.45 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O`
RAR	Q81R22	7.27	486.6 Da LogP 3.98 TPSA 129.0	✓ Ro5	✓ Clean	`CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC…`
CHEMBL24374	P04174	7.24	342.5 Da LogP 3.84 TPSA 87.0	✓ Ro5	✓ Clean	`COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C`
CHEMBL29712	Q8Z9J9	7.23	326.1 Da LogP 1.84 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(I)c2)c(N)n1`
CHEMBL26337	P04174	7.22	314.4 Da LogP 3.15 TPSA 87.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC`
CHEMBL31402	Q8Z9J9	7.22	348.4 Da LogP 1.28 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1ccc(Cc2cnc(N)nc2N)cc1OCCOC`
CHEMBL277176	P04174	7.21	328.5 Da LogP 3.53 TPSA 98.0	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O`
CHEMBL280374	P04174	7.20	314.4 Da LogP 3.49 TPSA 87.0	✓ Ro5	✓ Clean	`COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C`
CHEMBL56282	Q8Z9J9	7.20	388.5 Da LogP 3.99 TPSA 105.5	✓ Ro5	✓ Clean	`CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL118877	P04174	7.19	406.5 Da LogP 4.20 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCCOc1ccccc1`
EKB	Q81R22	7.19	342.4 Da LogP 1.82 TPSA 105.5	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(c(c(c2)OC)OC)OC`
CHEMBL57160	Q8Z9J9	7.16	358.5 Da LogP 3.98 TPSA 96.3	✓ Ro5	✓ Clean	`CCCCCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC`
CHEMBL418865	P04174	7.12	299.4 Da LogP 2.89 TPSA 103.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(C(C)CC)c1N`
CHEMBL1270439	Q81R22	7.08	328.4 Da LogP 3.46 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cccc(-c2ccccc2)c1`
CHEMBL56602	Q8Z9J9	7.04	228.3 Da LogP 1.85 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1cc(C)cc(Cc2cnc(N)nc2N)c1`
CHEMBL333424	P04174	7.03	373.1 Da LogP 2.34 TPSA 103.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cc(Br)c(N)c(Br)c2)c(N)n1`
CHEMBL1652303	Q81R22	7.02	472.5 Da LogP 3.59 TPSA 128.9	✓ Ro5	✓ Clean	`CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc…`
CHEMBL19790	Q8Z9J9	7.02	268.2 Da LogP 2.25 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1`
7DR	Q81R22	7.01	358.4 Da LogP 3.47 TPSA 87.0	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3`
CHEMBL274031	Q8Z9J9	6.99	306.4 Da LogP 2.81 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1`
CHEMBL18912	Q8Z9J9	6.97	302.3 Da LogP 1.10 TPSA 150.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]`
CHEMBL333696	P04174	6.97	271.4 Da LogP 1.94 TPSA 103.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N`
CHEMBL18898	Q8Z9J9	6.96	279.1 Da LogP 1.99 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(Br)c2)c(N)n1`
CHEMBL18967	Q8Z9J9	6.93	230.3 Da LogP 1.24 TPSA 87.0	✓ Ro5	✓ Clean	`COc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL56101	Q8Z9J9	6.93	276.3 Da LogP 2.90 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(-c3ccccc3)cc2)c(N)n1`
CHEMBL25817	P04174	6.92	272.4 Da LogP 2.06 TPSA 98.0	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O`
CHEMBL19113	Q8Z9J9	6.89	257.3 Da LogP 1.19 TPSA 106.9	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL32793	Q8Z9J9	6.89	272.4 Da LogP 2.41 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCOc1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL440334	P04174	6.88	356.5 Da LogP 4.32 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCOc1c(CCC)cc(Cc2cnc(N)nc2N)cc1CCC`
CHEMBL116650	P04174	6.86	299.4 Da LogP 3.06 TPSA 103.8	✓ Ro5	✓ Clean	`CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N`
CHEMBL31547	Q8Z9J9	6.86	300.4 Da LogP 3.19 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL301089	Q8Z9J9	6.84	246.3 Da LogP 0.95 TPSA 107.3	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1O`
CHEMBL19023	Q8Z9J9	6.82	230.3 Da LogP 1.24 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL19293	Q8Z9J9	6.82	279.1 Da LogP 1.99 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(Br)cc2)c(N)n1`
CHEMBL31946	Q8Z9J9	6.82	272.4 Da LogP 2.41 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCOc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL23250	P04174	6.81	286.4 Da LogP 2.37 TPSA 87.0	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC`
CHEMBL57807	P04174	6.80	357.4 Da LogP 1.39 TPSA 125.4	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(COC(C)=O)C2`
CHEMBL19383	Q8Z9J9	6.78	243.3 Da LogP 1.30 TPSA 81.1	✓ Ro5	Alert	`CN(C)c1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL1652304	Q81R22	6.77	500.6 Da LogP 4.37 TPSA 128.9	1 viol.	✓ Clean	`CCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)…`
CHEMBL222461	Q81R22	6.77	342.4 Da LogP 2.13 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC`
CHEMBL19406	Q8Z9J9	6.70	214.3 Da LogP 1.54 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL485960	Q81R22	6.70	298.3 Da LogP 1.56 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1`
CHEMBL116183	P04174	6.66	332.4 Da LogP 2.43 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC`
CHEMBL417095	Q8Z9J9	6.65	234.7 Da LogP 1.89 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(Cl)c2)c(N)n1`
5DR	Q81R22	6.64	358.4 Da LogP 3.47 TPSA 87.0	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3`
CHEMBL24155	P04174	6.62	300.4 Da LogP 2.85 TPSA 87.0	✓ Ro5	✓ Clean	`COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C`
CHEMBL60636	P04174	6.62	317.8 Da LogP 3.19 TPSA 89.8	✓ Ro5	✓ Clean	`CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1`
CHEMBL23384	P04174	6.59	286.4 Da LogP 2.54 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O`
CHEMBL31462	Q8Z9J9	6.59	244.3 Da LogP 1.38 TPSA 87.0	✓ Ro5	✓ Clean	`COCc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL118237	P04174	6.58	271.4 Da LogP 2.25 TPSA 103.8	✓ Ro5	✓ Clean	`Cc1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1N`
CHEMBL19771	Q8Z9J9	6.57	284.2 Da LogP 2.13 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)c(N)n1`
CHEMBL281760	Q8Z9J9	6.55	286.4 Da LogP 2.55 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCOCc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL31351	Q8Z9J9	6.53	274.3 Da LogP 1.26 TPSA 96.3	✓ Ro5	✓ Clean	`COCCOc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL57458	P04174	6.52	311.4 Da LogP 2.74 TPSA 81.1	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C`
N22	Q81R22	6.52	312.4 Da LogP 1.81 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC`
CHEMBL23447	P04174	6.51	272.4 Da LogP 2.11 TPSA 87.0	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(C)c1OC`
CHEMBL118367	P04174	6.50	384.6 Da LogP 4.95 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCC(CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC`
CHEMBL120807	P04174	6.50	284.1 Da LogP 2.12 TPSA 103.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cc(Cl)c(N)c(Cl)c2)c(N)n1`
CHEMBL1181	P04174	6.48	276.3 Da LogP 0.95 TPSA 116.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O`
CHEMBL416177	Q8Z9J9	6.48	214.3 Da LogP 1.54 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL30734	Q8Z9J9	6.47	216.2 Da LogP 0.94 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(O)c2)c(N)n1`
CHEMBL24430	P04174	6.46	258.3 Da LogP 1.81 TPSA 98.0	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O`
CHEMBL279273	Q8Z9J9	6.46	232.2 Da LogP 0.64 TPSA 118.3	✓ Ro5	Alert	`Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1`
CHEMBL280884	Q8Z9J9	6.45	234.7 Da LogP 1.89 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1`
CHEMBL332481	P04174	6.45	300.4 Da LogP 2.76 TPSA 87.0	✓ Ro5	✓ Clean	`CCOc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC`
CHEMBL56668	Q8Z9J9	6.45	216.2 Da LogP 0.94 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(O)cc2)c(N)n1`
5WA	Q81R22	6.41	344.4 Da LogP 1.06 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O`
CHEMBL120920	P04174	6.41	285.4 Da LogP 2.42 TPSA 103.8	✓ Ro5	✓ Clean	`Cc1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1N`
CHEMBL418584	Q8Z9J9	6.40	274.3 Da LogP 1.26 TPSA 96.3	✓ Ro5	✓ Clean	`COCCOc1ccc(Cc2cnc(N)nc2N)cc1`
CHEMBL60632	P04174	6.40	269.4 Da LogP 2.15 TPSA 89.8	✓ Ro5	✓ Clean	`CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21`
CHEMBL285209	Q8Z9J9	6.39	314.4 Da LogP 3.58 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1`
CHEMBL293977	P04174	6.39	315.4 Da LogP 0.82 TPSA 119.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(CO)C2`

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
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC28711171	1.000	440.4 Da LogP 0.40 TPSA 210.5	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1cnc…`
ZINC28711172	1.000	440.4 Da LogP 0.40 TPSA 210.5	✓ Ro5	✓ Clean	`CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)c1cnc2…`
ZINC6627681	1.000	290.3 Da LogP 1.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC200238277	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC26477688	0.871	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC28965093	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC31425167	0.857	486.9 Da LogP 0.99 TPSA 190.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC8214609	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC13604299	0.825	439.5 Da LogP 0.14 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC33494315	0.825	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC`
ZINC28006201	0.821	304.4 Da LogP 1.65 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
ZINC13284373	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC8627939	0.813	453.5 Da LogP 0.53 TPSA 199.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCCC…`
ZINC255970296	0.794	478.5 Da LogP 0.05 TPSA 226.7	✓ Ro5	Alert	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC22062147	0.785	482.5 Da LogP 0.45 TPSA 188.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC2020087	0.780	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
ZINC28019914	0.780	319.4 Da LogP 0.59 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN`
ZINC1678412	0.773	484.5 Da LogP -0.37 TPSA 230.8	2 viol.	✓ Clean	`Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
ZINC17000503	0.773	484.5 Da LogP -0.37 TPSA 230.8	2 viol.	✓ Clean	`Nc1nc(N)c2nc(CN(CCO)c3ccc(C(=O)N[C@H](CCC(=O)O)…`
ZINC13760474	0.769	276.3 Da LogP 0.95 TPSA 116.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O`
ZINC1722686	0.769	490.4 Da LogP 0.55 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@@H](…`
ZINC5824	0.769	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
ZINC8628635	0.769	490.4 Da LogP 0.55 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(F)cc(C(=O)N[C@H](C…`
ZINC1698176	0.765	472.4 Da LogP 0.41 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC17287156	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1734471	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC3814826	0.765	472.4 Da LogP 0.41 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC8628726	0.765	488.9 Da LogP 0.92 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC28019236	0.762	333.4 Da LogP 0.98 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN`
ZINC1727586	0.761	480.5 Da LogP 0.82 TPSA 210.5	✓ Ro5	✓ Clean	`C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](…`
ZINC8628650	0.761	480.5 Da LogP 0.82 TPSA 210.5	✓ Ro5	✓ Clean	`C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C…`
ZINC16976849	0.754	484.5 Da LogP 0.28 TPSA 219.8	1 viol.	✓ Clean	`COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1N(C)Cc1c…`
ZINC5120777	0.754	484.5 Da LogP 0.28 TPSA 219.8	1 viol.	✓ Clean	`COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1N(C)Cc1…`
ZINC17421410	0.746	455.4 Da LogP -0.02 TPSA 204.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](…`
ZINC4823024	0.738	468.5 Da LogP 0.83 TPSA 210.5	✓ Ro5	✓ Clean	`C[C@@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C…`
ZINC4823026	0.738	468.5 Da LogP 0.83 TPSA 210.5	✓ Ro5	✓ Clean	`C[C@H](c1cnc2nc(N)nc(N)c2n1)N(C)c1ccc(C(=O)N[C@…`
ZINC71404938	0.738	452.5 Da LogP 1.72 TPSA 158.5	✓ Ro5	✓ Clean	`Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C…`
ZINC71404939	0.738	452.5 Da LogP 1.72 TPSA 158.5	✓ Ro5	✓ Clean	`Cc1nc(C)c2nc(CN(C)c3ccc(C(=O)N[C@H](CCC(=O)O)C(…`
ZINC11	0.732	303.4 Da LogP 1.31 TPSA 99.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C`
ZINC1719	0.732	306.4 Da LogP 1.97 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC`
ZINC29480816	0.732	304.3 Da LogP 1.72 TPSA 91.5	✓ Ro5	✓ Clean	`CNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1`
ZINC8655698	0.727	470.4 Da LogP -0.03 TPSA 230.8	2 viol.	✓ Clean	`CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)N[C@H](CCC…`
ZINC24946	0.725	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1OC`
ZINC5086502	0.722	499.4 Da LogP 0.18 TPSA 253.7	1 viol.	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC8628656	0.722	499.4 Da LogP 0.18 TPSA 253.7	1 viol.	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC8627721	0.721	469.5 Da LogP 0.43 TPSA 204.7	✓ Ro5	✓ Clean	`CN(CCc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CC…`

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.