Protein profile

KP13_31590

Dihydrofolate reductase type 15

Genome: KpKP13

Gene: dhfrXV AHE47306.1 Structure source: AlphaFold + ColabFold UniProt Q9KJY6

Export view

Amino acids 157

Annotations 8

Features 17

PDB binders 24

Druggability 0.14

Overview

Basic information about this protein and its source genome.

Accession: KP13_31590
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: dhfrXV AHE47306.1
Status: annotated
Amino acids: 157
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: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: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 96.92

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 0.14

Structure Q9KJY6

Pocket Pocket 7

P2Rank 0.918

Structure Q9KJY6

Pocket Pocket 1

ColabFold model

FPocket 0.382 · Pocket 5

P2Rank 0.886 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 4 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 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: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.

17 records

Show feature table

Start	End	DB	Term	Name
14	36	ProSitePatterns	PS00075	Dihydrofolate reductase (DHFR) domain signature.
14	36	InterPro	IPR017925	Dihydrofolate reductase conserved site
3	140	PANTHER	PTHR48069	DIHYDROFOLATE REDUCTASE
3	140	InterPro	IPR012259	Dihydrofolate reductase
1	157	Gene3D	G3DSA:3.40.430.10	Dihydrofolate Reductase, subunit A
1	157	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
93	107	PRINTS	PR00070	Dihydrofolate reductase signature
14	24	PRINTS	PR00070	Dihydrofolate reductase signature
41	52	PRINTS	PR00070	Dihydrofolate reductase signature
28	36	PRINTS	PR00070	Dihydrofolate reductase signature
3	155	CDD	cd00209	DHFR
3	155	InterPro	IPR001796	Dihydrofolate reductase domain
3	155	Pfam	PF00186	Dihydrofolate reductase
1	156	SUPERFAMILY	SSF53597	Dihydrofolate reductase-like
1	156	InterPro	IPR024072	Dihydrofolate reductase-like domain superfamily
2	156	ProSiteProfiles	PS51330	Dihydrofolate reductase (DHFR) domain profile.
2	156	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...

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_Q9KJY6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31590	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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	24.84	0.901
2	1.46	0.02
3	1.13	0.008

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
5				0.382

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				20.15	0.851
2				1.28	0.013

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.

174 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@@…`
5N1	5ECX	A4GRC7	387.4 Da LogP 3.15 TPSA 109.2	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4`
6DR	5ECC	A4GRC7	359.4 Da LogP 2.87 TPSA 99.9	✓ Ro5	✓ Clean	`CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3`
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[…`
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	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…`
GLV	5ECX	A4GRC7	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
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	4QI9	A0A3N4BLI0	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@@…`
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`
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…`
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`
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`
CHEMBL3244853	P00380	9.15	472.9 Da LogP 2.11 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)…`
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(=…`
CHEMBL3244854	P00380	9.00	466.5 Da LogP 1.00 TPSA 201.8	✓ Ro5	✓ Clean	`Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
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`
CHEMBL3244851	P00380	8.85	438.4 Da LogP 1.45 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
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`
CHEMBL3244852	P00380	8.77	529.0 Da LogP 3.06 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c…`
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`
CHEMBL57377	P00382	8.72	309.4 Da LogP 2.41 TPSA 99.9	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c(C)cc(C)nc12`
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(…`
CHEMBL418293	P00382	8.70	361.4 Da LogP 3.09 TPSA 99.1	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C`
CHEMBL58455	P00382	8.70	310.3 Da LogP 2.00 TPSA 133.8	✓ Ro5	✓ Clean	`Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12`
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`
CHEMBL3244833	P00380	8.66	452.5 Da LogP 1.76 TPSA 193.6	1 viol.	✓ Clean	`Cc1c(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c…`
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`
CHEMBL3244832	P00380	8.62	508.6 Da LogP 2.72 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c…`
CHEMBL57458	P00382	8.62	311.4 Da LogP 2.74 TPSA 81.1	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C`
CHEMBL461523	P00380	8.60	423.4 Da LogP 1.79 TPSA 167.5	✓ Ro5	✓ Clean	`Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)cc…`
CHEMBL14201	P0ABQ4	8.59	334.3 Da LogP 0.71 TPSA 142.8	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OCC(=O)O)c1OC`
CHEMBL300371	P00382	8.59	323.4 Da LogP 3.40 TPSA 89.8	✓ Ro5	✓ Clean	`CCc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C`
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`
CHEMBL475332	P00380	8.55	458.9 Da LogP 1.72 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C…`
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`
CHEMBL300385	P00382	8.51	339.4 Da LogP 2.87 TPSA 90.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)C(C)(C)C=C2C`
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`
CHEMBL294678	P00382	8.47	329.8 Da LogP 3.49 TPSA 89.8	✓ Ro5	✓ Clean	`CC1=CC(C)(C)Nc2c(Cl)cc(Cc3cnc(N)nc3N)cc21`
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`
CHEMBL3244848	P00380	8.42	515.0 Da LogP 2.67 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3…`
CHEMBL3244858	P00380	8.41	508.6 Da LogP 2.72 TPSA 171.5	1 viol.	✓ Clean	`CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c…`
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`
CHEMBL287241	P0ABQ4	8.38	260.3 Da LogP 1.25 TPSA 96.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc(OC)c1`
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…`
CHEMBL3244849	P00380	8.24	494.6 Da LogP 2.33 TPSA 171.5	✓ Ro5	✓ Clean	`CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3…`
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…`
CHEMBL25888	P0ABQ4	8.22	286.4 Da LogP 2.45 TPSA 98.0	✓ Ro5	✓ Clean	`CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O`
CHEMBL3244847	P00380	8.21	424.4 Da LogP 1.06 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)…`
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`
CHEMBL59491	P00382	8.17	313.4 Da LogP 2.18 TPSA 90.3	✓ Ro5	✓ Clean	`COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C`
CHEMBL301236	P0ABQ4	8.16	310.4 Da LogP 2.70 TPSA 87.0	✓ Ro5	✓ Clean	`C=CCc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC`

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
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…`
ZINC13726673	1.000	245.2 Da LogP 1.14 TPSA 121.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc([N+](=O)[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`
ZINC5974561	1.000	306.4 Da LogP 2.81 TPSA 87.0	✓ Ro5	✓ Clean	`Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1`
ZINC598590	1.000	353.4 Da LogP 2.82 TPSA 101.2	✓ Ro5	✓ Clean	`CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1`
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@…`
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…`
ZINC142478298	0.855	455.4 Da LogP 0.04 TPSA 202.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(NCc2cnc3[nH]c…`
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…`
ZINC8626487	0.839	455.4 Da LogP -0.00 TPSA 213.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
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…`
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`
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…`
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)…`
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…`
ZINC199894078	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@@H](C=O)…`
ZINC199894106	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](C[C@@H](C=O)C…`
ZINC199894133	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@H](C=O)C…`
ZINC199894162	0.781	469.4 Da LogP -0.62 TPSA 230.3	1 viol.	✓ Clean	`Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@H](C[C@H](C=O)C(…`
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…`
ZINC4261891	0.766	441.4 Da LogP -0.04 TPSA 213.3	1 viol.	✓ Clean	`Nc1nc2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)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(…`

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.