Protein profile

KP13_01960

Dihydrofolate reductase

Genome: KpKP13

Gene: folA AHE46399.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GI29

Export view

Amino acids 159

Annotations 10

Features 24

PDB binders 34

Druggability 0.615

Overview

Basic information about this protein and its source genome.

Accession: KP13_01960
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: folA AHE46399.1
Status: annotated
Amino acids: 159
Structure source: AlphaFold + ColabFold

1.5.1.3

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:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+. 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. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0070401 Binding to the oxidized form, NADP+, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.473
Human E-value: 1.86e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 94.969
DEG E-value: 1.55e-113
Localization: Cytoplasmic
ColabFold pLDDT: 96.06

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 0.615

Structure A0A0H3GI29

Pocket Pocket 1

P2Rank 0.936

Structure A0A0H3GI29

Pocket Pocket 1

ColabFold model

FPocket 0.419 · Pocket 6

P2Rank 0.904 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 149 / 4744 genomes with a hit

Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

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: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:0004146 Catalysis of the reaction: 5,6,7,8-tetrahydrofolate + NADP+ = 7,8-dihydrofolate + NADPH + H+.
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.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
1	15	Phobius	SIGNAL_PEPTIDE	Signal peptide region
13	35	ProSitePatterns	PS00075	Dihydrofolate reductase (DHFR) domain signature.
13	35	InterPro	IPR017925	Dihydrofolate reductase conserved site
2	157	CDD	cd00209	DHFR
2	157	InterPro	IPR001796	Dihydrofolate reductase domain
16	159	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	158	Pfam	PF00186	Dihydrofolate reductase
1	158	InterPro	IPR001796	Dihydrofolate reductase domain
2	10	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	158	ProSiteProfiles	PS51330	Dihydrofolate reductase (DHFR) domain profile.
1	159	Gene3D	G3DSA:3.40.430.10	Dihydrofolate Reductase, subunit A
1	159	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
2	157	PANTHER	PTHR48069	DIHYDROFOLATE REDUCTASE
2	157	InterPro	IPR012259	Dihydrofolate reductase
1	1	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
11	15	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	159	FunFam	G3DSA:3.40.430.10:FF:000001	Dihydrofolate reductase
1	159	PIRSF	PIRSF000194	DHFR
1	159	InterPro	IPR012259	Dihydrofolate reductase
1	159	SUPERFAMILY	SSF53597	Dihydrofolate reductase-like
27	35	PRINTS	PR00070	Dihydrofolate reductase signature
40	51	PRINTS	PR00070	Dihydrofolate reductase signature
90	104	PRINTS	PR00070	Dihydrofolate reductase signature
13	23	PRINTS	PR00070	Dihydrofolate reductase signature

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...

Legend High Medium Low

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_A0A0H3GI29	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01960	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
1				0.615
2				0.0

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	36.28	0.936
2	1.98	0.035
3	1.28	0.011

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
6				0.419

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				21.95	0.875

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.

184 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
2MX	3OCH	P0ABQ4	1031.2 Da LogP 2.34 TPSA 404.7	3 viol.	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
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`
6ME	3R33	P0ABQ4	178.2 Da LogP 0.77 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H]1CCc2c(c(nc(n2)N)N)C1`
7ME	3QYL	P0ABQ4	178.2 Da LogP 0.77 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H]1CCc2c(nc(nc2N)N)C1`
817	2ANO	P0ABQ4	276.3 Da LogP 2.36 TPSA 85.8	✓ Ro5	✓ Clean	`[H]/N=C(\N)/N/C(=N/[H])/SCc1cccc(c1)C(F)(F)F`
8CV	5UIH	P0ABQ4	205.3 Da LogP 0.24 TPSA 97.8	✓ Ro5	✓ Clean	`[H]/N=C(/N)\N/C(=N/[H])/NCCc1ccccc1`
8DM	5UIO	P0ABQ4	266.3 Da LogP 0.32 TPSA 129.7	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N`
ATR	1RA8	P0ABQ4	507.2 Da LogP -1.63 TPSA 279.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
BFR	5UII	P0ABQ4	157.2 Da LogP -0.42 TPSA 100.3	✓ Ro5	✓ Clean	`[H]/N=C(\NCCCC)/N=C(N)N`
C1A	2ANQ	P0ABQ4	366.5 Da LogP 1.61 TPSA 171.5	1 viol.	✓ Clean	`[H]/N=C(/N/C(=N\[H])/SCc1c(cc(c(c1)C)CS/C(=N/[H…`
DDF	1DYJ	P0ABQ4	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[…`
DHF	1RF7	P0ABQ4	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=…`
DZF	1DYH	P0ABQ4	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(…`
FFO	1JOL	P0ABQ4	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C…`
FOL	3QL0	Q1RGF0	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…`
JZM	3KFY	P0ABQ4	302.8 Da LogP 3.60 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N`
LG3	5UIO	P0ABQ4	110.1 Da LogP -0.36 TPSA 77.8	✓ Ro5	✓ Clean	`c1cnc(nc1N)N`
MTX	1DHI	P0ABQ4	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@@…`
N22	2KGK	Q81R22	312.4 Da LogP 1.81 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC`
PQD	6CQA	P0ABQ4	304.4 Da LogP 2.38 TPSA 108.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)Cn2ccc3c2ccc4c3c(nc(n4)N)N`
Q24	3QYO	P0ABQ4	160.2 Da LogP 0.79 TPSA 77.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(nc(n2)N)N`
RAR	3FL8	Q81R22	486.6 Da LogP 3.98 TPSA 129.0	✓ Ro5	✓ Clean	`CCC[C@H]1c2ccccc2C=NN1C(=O)\C=C\c3cc(cc(c3OC)OC…`
TE	1TDR	P0ABQ4	129.6 Da LogP -0.92 TPSA 0.0	✓ Ro5	✓ Clean	`[TeH2]`
THG	6MR9	P0ABQ4	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C…`
TOP	6RUL	P0ABQ4	290.3 Da LogP 1.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N`
ZM4	7MQP	P0ABQ4	399.5 Da LogP 3.43 TPSA 120.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)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
CHEMBL286400	P0ABQ4	10.92	439.3 Da LogP 3.03 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1Br`
CHEMBL14001	P0ABQ4	10.62	390.4 Da LogP 2.27 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC`
CHEMBL31713	P0ABQ4	10.54	453.3 Da LogP 3.42 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1Br`
CHEMBL31887	P0ABQ4	10.49	411.3 Da LogP 2.25 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1Br`
CHEMBL418347	P0ABQ4	10.46	362.4 Da LogP 1.49 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC`
CHEMBL31924	P0ABQ4	10.40	425.3 Da LogP 2.64 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br`
CHEMBL274430	P0ABQ4	10.30	404.5 Da LogP 2.66 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC`
CHEMBL13673	P0ABQ4	10.18	376.4 Da LogP 1.88 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1OC`
CHEMBL418293	P0ABQ4	10.00	361.4 Da LogP 3.09 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C`
CHEMBL418492	P0ABQ4	9.52	325.4 Da LogP 2.85 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
CHEMBL60827	P0ABQ4	9.52	346.4 Da LogP 3.39 TPSA 102.7	✓ Ro5	✓ Clean	`CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)c1cccnc21`
CHEMBL13820	P0ABQ4	9.43	348.4 Da LogP 1.10 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC`
CHEMBL278345	P0ABQ4	9.40	302.4 Da LogP 2.20 TPSA 96.3	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL300545	P0ABQ4	9.37	341.5 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`CSc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
CHEMBL14002	P0ABQ4	9.33	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL30938	P0ABQ4	9.31	355.4 Da LogP 2.57 TPSA 99.5	✓ Ro5	✓ Clean	`COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1`
CHEMBL23609	P0ABQ4	9.30	304.4 Da LogP 1.65 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL418763	P0ABQ4	9.23	397.2 Da LogP 1.86 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1Br`
CHEMBL31891	P0ABQ4	9.22	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
CHEMBL13877	P0ABQ4	9.12	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL59416	P0ABQ4	9.10	286.3 Da LogP 1.67 TPSA 107.3	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O`
CHEMBL13796	P0ABQ4	9.07	404.5 Da LogP 2.36 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CO4	P0ABQ4	9.07	384.4 Da LogP 2.16 TPSA 121.6	✓ Ro5	Alert	`Cc1c(cnc2c1c(nc(n2)N)N)C[N@@](C)c3cc(c(c(c3)OC)…`
CHEMBL23338	P0ABQ4	9.05	300.4 Da LogP 2.28 TPSA 96.3	✓ Ro5	✓ Clean	`C/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL3828485	P0ABQ4	9.04	416.5 Da LogP 3.73 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(…`
U06	P0ABQ4	9.01	402.5 Da LogP 3.17 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=…`
CHEMBL60069	P0ABQ4	9.00	318.4 Da LogP 2.04 TPSA 105.5	✓ Ro5	✓ Clean	`CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL33697	P0ABQ4	8.99	500.4 Da LogP 4.40 TPSA 114.1	1 viol.	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)…`
CP6	P0ABQ4	8.92	248.7 Da LogP 2.52 TPSA 77.8	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl`
CHEMBL117105	P0ABQ4	8.87	265.7 Da LogP 1.07 TPSA 102.8	✓ Ro5	✓ Clean	`Cc1cc(CC2CN=C(N)N=C2N)cc(Cl)c1N`
CHEMBL119302	P0ABQ4	8.87	286.2 Da LogP 1.42 TPSA 102.8	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(Cl)c(N)c(Cl)c2)C(N)=N1`
CHEMBL331292	P0ABQ4	8.87	292.3 Da LogP 0.56 TPSA 104.5	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OC`
CHEMBL118649	P0ABQ4	8.85	375.1 Da LogP 1.64 TPSA 102.8	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(Br)c(N)c(Br)c2)C(N)=N1`
CHEMBL117584	P0ABQ4	8.82	470.1 Da LogP 1.45 TPSA 97.0	✓ Ro5	✓ Clean	`NC1=NCC(Cc2cc(I)c(O)c(I)c2)C(N)=N1`
CHEMBL323889	P0ABQ4	8.82	484.1 Da LogP 1.75 TPSA 86.0	✓ Ro5	✓ Clean	`COc1c(I)cc(CC2CN=C(N)N=C2N)cc1I`
CHEMBL30999	P0ABQ4	8.80	383.2 Da LogP 1.47 TPSA 133.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1Br`
CHEMBL58550	P0ABQ4	8.80	312.4 Da LogP 2.92 TPSA 87.0	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OC`
CHEMBL23746	P0ABQ4	8.77	300.4 Da LogP 2.84 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O`
CHEMBL282022	P0ABQ4	8.74	300.4 Da LogP 1.98 TPSA 96.3	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL3828581	P0ABQ4	8.74	416.5 Da LogP 3.73 TPSA 124.4	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C…`
CHEMBL13908	P0ABQ4	8.72	418.5 Da LogP 2.75 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL3827326	P0ABQ4	8.71	476.5 Da LogP 3.82 TPSA 161.6	✓ Ro5	✓ Clean	`CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccc(…`
CHEMBL3827086	P0ABQ4	8.67	402.5 Da LogP 3.17 TPSA 124.3	✓ Ro5	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2C(=O)O)ccc1OC`
CHEMBL321942	P0ABQ4	8.66	376.4 Da LogP 1.88 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)O`
CHEMBL104369	P0ABQ4	8.64	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL20587	P0ABQ4	8.62	343.5 Da LogP 4.17 TPSA 80.0	✓ Ro5	✓ Clean	`CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1`
CHEMBL14201	P0ABQ4	8.59	334.3 Da LogP 0.71 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC`
CHEMBL119640	P0ABQ4	8.57	276.3 Da LogP 0.86 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1C`
CHEMBL322001	P0ABQ4	8.57	362.4 Da LogP 1.19 TPSA 131.8	✓ Ro5	✓ Clean	`CCOC(=O)COc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL113816	P0ABQ4	8.55	339.4 Da LogP 2.45 TPSA 99.5	✓ Ro5	✓ Clean	`COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1`
CHEMBL116183	P0ABQ4	8.52	332.4 Da LogP 2.43 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC`
CHEMBL105006	P0ABQ4	8.51	390.4 Da LogP 2.27 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O`
CHEMBL56719	P0ABQ4	8.51	325.4 Da LogP 2.11 TPSA 109.2	✓ Ro5	✓ Clean	`COc1cc(C)nc2c(OC)cc(Cc3cnc(N)nc3N)cc12`
CHEMBL3827760	P0ABQ4	8.50	476.5 Da LogP 3.82 TPSA 161.6	✓ Ro5	✓ Clean	`CC(=O)O.CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccc…`
CHEMBL333696	P0ABQ4	8.49	271.4 Da LogP 1.94 TPSA 103.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1N`
CHEMBL119068	P0ABQ4	8.42	368.4 Da LogP 2.13 TPSA 104.5	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OCc1ccccc1`
CHEMBL20224	P0ABQ4	8.42	386.4 Da LogP 1.40 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1`
CHEMBL171639	P0ABQ4	8.40	488.3 Da LogP 3.37 TPSA 134.6	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)c…`
CHEMBL56282	P0ABQ4	8.40	388.5 Da LogP 3.99 TPSA 105.5	✓ Ro5	✓ Clean	`CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL105283	P0ABQ4	8.39	390.4 Da LogP 1.97 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL118262	P0ABQ4	8.38	262.3 Da LogP 0.55 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1`
CHEMBL172805	P0ABQ4	8.38	334.4 Da LogP 1.01 TPSA 125.7	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO`
CHEMBL369211	P0ABQ4	8.38	360.5 Da LogP 3.21 TPSA 105.5	✓ Ro5	✓ Clean	`CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL31249	P0ABQ4	8.36	200.2 Da LogP 1.28 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1nc(N)c2c3c(ccc2n1)CCC3`
CHEMBL117390	P0ABQ4	8.35	320.4 Da LogP 0.74 TPSA 104.5	✓ Ro5	✓ Clean	`COCCc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC`
CHEMBL32039	P0ABQ4	8.35	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL176489	P0ABQ4	8.30	352.8 Da LogP 2.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl`
CHEMBL18925	P0ABQ4	8.30	458.4 Da LogP 0.38 TPSA 219.3	1 viol.	✓ Clean	`Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc…`
CHEMBL284821	P0ABQ4	8.30	325.4 Da LogP 2.56 TPSA 90.3	✓ Ro5	Alert	`COc1ccc(N2C3CCC2CC(c2cnc(N)nc2N)C3)cc1`
CHEMBL320596	P0ABQ4	8.28	362.4 Da LogP 1.49 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(=O)O`
CHEMBL427305	P0ABQ4	8.28	316.4 Da LogP 1.81 TPSA 105.5	✓ Ro5	✓ Clean	`C=CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL60486	P0ABQ4	8.28	309.4 Da LogP 2.41 TPSA 99.9	✓ Ro5	✓ Clean	`COc1cc(C)c2cc(Cc3cnc(N)nc3N)cc(C)c2n1`
CHEMBL114354	P0ABQ4	8.27	333.4 Da LogP 3.31 TPSA 81.1	✓ Ro5	✓ Clean	`CN(Cc1cccc2c1CCCC2)c1ccc2nc(N)nc(N)c2c1`
CHEMBL3828291	P0ABQ4	8.26	516.5 Da LogP 3.80 TPSA 161.7	1 viol.	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc…`
CHEMBL3828724	P0ABQ4	8.24	516.5 Da LogP 3.80 TPSA 161.6	1 viol.	✓ Clean	`CCc1nc(N)nc(N)c1C#CCc1cc(-c2cccc(C(=O)O)c2)ccc1…`
5DR	J7IFZ2	8.23	358.4 Da LogP 3.47 TPSA 87.0	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3`
CHEMBL25888	P0ABQ4	8.22	286.4 Da LogP 2.45 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O`
CHEMBL423434	P0ABQ4	8.20	367.4 Da LogP 2.62 TPSA 131.5	✓ Ro5	Alert	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1`
PRD	P0ABQ4	8.20	340.4 Da LogP 1.84 TPSA 112.4	✓ Ro5	✓ Clean	`C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N`
CHEMBL332543	P0ABQ4	8.18	341.2 Da LogP 1.31 TPSA 95.2	✓ Ro5	✓ Clean	`COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1Br`
CHEMBL301236	P0ABQ4	8.16	310.4 Da LogP 2.70 TPSA 87.0	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC`
CHEMBL119	P0ABQ4	8.15	369.4 Da LogP 2.74 TPSA 117.5	✓ Ro5	Alert	`COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC`
CHEMBL134561	P0ABQ4	8.15	354.4 Da LogP 2.43 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2`
CHEMBL23532	P0ABQ4	8.13	370.4 Da LogP 2.14 TPSA 130.4	✓ Ro5	Alert	`COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC`
CHEMBL263732	P0ABQ4	8.13	274.3 Da LogP 1.56 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C`
CHEMBL170172	P0ABQ4	8.12	304.4 Da LogP 1.65 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
CHEMBL412659	P0ABQ4	8.12	364.5 Da LogP 2.23 TPSA 103.2	✓ Ro5	✓ Clean	`Cc1cc(N2CCOCC2)nc2c(C)cc(Cc3cnc(N)nc3N)cc12`
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`
CHEMBL1724189	P0ABQ4	8.11	304.4 Da LogP 2.38 TPSA 108.8	✓ Ro5	Alert	`Nc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1`
CHEMBL282044	P0ABQ4	8.11	426.7 Da LogP 4.41 TPSA 89.2	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl…`
CHEMBL367061	P0ABQ4	8.11	397.4 Da LogP 2.95 TPSA 148.7	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-…`
CHEMBL57318	P0ABQ4	8.11	322.4 Da LogP 2.46 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1cc(N(C)C)nc2c(C)cc(Cc3cnc(N)nc3N)cc12`
COG	P0ABQ4	8.11	339.4 Da LogP 2.45 TPSA 99.5	✓ Ro5	✓ Clean	`CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N`
CHEMBL173641	P0ABQ4	8.10	411.4 Da LogP 2.74 TPSA 148.7	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc([N+](=O)[O…`
CHEMBL117750	P0ABQ4	8.09	369.4 Da LogP 2.46 TPSA 108.8	✓ Ro5	✓ Clean	`COc1ccc(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC`
CHEMBL59946	P0ABQ4	8.09	316.4 Da LogP 1.81 TPSA 105.5	✓ Ro5	✓ Clean	`C=CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC`
CHEMBL303075	P0ABQ4	8.08	304.4 Da LogP 0.87 TPSA 127.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(CC(C)O)c1O`
CHEMBL56318	Q8Z9J9	8.07	306.4 Da LogP 1.97 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC`
CHEMBL142741	P0ABQ4	8.05	370.4 Da LogP 1.85 TPSA 121.6	✓ Ro5	Alert	`COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC`
CHEMBL318078	P0ABQ4	8.01	404.5 Da LogP 2.36 TPSA 131.8	✓ Ro5	✓ Clean	`COC(=O)CCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`

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
ZINC10467	1.000	246.3 Da LogP 0.95 TPSA 107.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)ccc1O`
ZINC13515793	1.000	338.2 Da LogP -2.43 TPSA 171.3	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2…`
ZINC13726676	1.000	218.2 Da LogP 1.37 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2cccc(F)c2)c(N)n1`
ZINC13726688	1.000	218.2 Da LogP 1.37 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(F)cc2)c(N)n1`
ZINC13726693	1.000	216.2 Da LogP 0.94 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(O)cc2)c(N)n1`
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…`
ZINC1609235	1.000	343.5 Da LogP 4.17 TPSA 80.0	✓ Ro5	✓ Clean	`CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1`
ZINC1719	1.000	306.4 Da LogP 1.97 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC`
ZINC2020087	1.000	334.4 Da LogP 1.27 TPSA 114.7	✓ Ro5	✓ Clean	`COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
ZINC380804	1.000	230.3 Da LogP 1.24 TPSA 87.0	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1`
ZINC5115792	1.000	230.3 Da LogP 1.24 TPSA 87.0	✓ Ro5	✓ Clean	`COc1cccc(Cc2cnc(N)nc2N)c1`
ZINC5824	1.000	339.2 Da LogP 2.01 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br`
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(…`
ZINC238950253	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261	0.913	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC3157274	0.892	258.3 Da LogP 2.02 TPSA 87.0	✓ Ro5	✓ Clean	`CCCOc1ccc(Cc2cnc(N)nc2N)cc1`
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…`
ZINC13518650	0.837	418.2 Da LogP -2.31 TPSA 217.8	1 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C…`
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`
ZINC17418881	0.822	349.5 Da LogP 3.44 TPSA 80.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1`
ZINC28006201	0.821	304.4 Da LogP 1.65 TPSA 105.5	✓ Ro5	✓ Clean	`CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC`
ZINC28019914	0.814	319.4 Da LogP 0.59 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN`
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…`
ZINC5425469	0.813	200.2 Da LogP 1.23 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccccc2)c(N)n1`
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…`
ZINC24946	0.810	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1ccc(Cc2cnc(N)nc2N)cc1OC`
ZINC1701932	0.804	364.5 Da LogP 3.02 TPSA 106.0	✓ Ro5	✓ Clean	`CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2cccc(N)c2)c1`
ZINC13519607	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP…`
ZINC31298140	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC81168754	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC81168756	0.804	498.2 Da LogP -2.19 TPSA 264.4	2 viol.	✓ Clean	`Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)…`
ZINC28019236	0.795	333.4 Da LogP 0.98 TPSA 131.5	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN`
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…`
ZINC289771	0.789	244.3 Da LogP 1.63 TPSA 87.0	✓ Ro5	✓ Clean	`CCOc1ccc(Cc2cnc(N)nc2N)cc1`
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…`
ZINC15444060	0.780	316.3 Da LogP 2.47 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(OC(F)(F)C(F)F)cc2)c(N)n1`
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)…`
ZINC13985942	0.771	366.4 Da LogP 2.83 TPSA 105.5	✓ Ro5	✓ Clean	`COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1`
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](…`

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.