KpKP13 Protein target profile

tRNA (guanine-N(1)-)-methyltransferase

Accession: KP13_02423

Gene: AHE43141.1 trmD 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GU39

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Length 255

Pocket druggability (P2Rank · AlphaFold DB model) 0.085

Direct ligand evidence 0 177 total records

Functional annotation 1 EC 4 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Risks to review

Microbiome similarity 473 of 4744 screened genomes (10.0%) have a significant similarity hit. Weak predicted binding pocket FPocket selected-pocket score 0.18. Weak second pocket-predictor signal P2Rank predicted binding-site probability 0.09.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 10.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 98.039 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.46 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.085

Structure A0A0H3GU39

Pocket Pocket 1

Druggability (FPocket) 0.183

Structure A0A0H3GU39

Pocket Pocket 12

ColabFold model

P2Rank 0.054 · Pocket 1

FPocket 0.108 · Pocket 17

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 473 / 4744 genomes with a hit

Prevalence 10.0%

Sequence

Primary amino-acid sequence viewer.

MWIGIISLFPEMFRAITDYGVTGRAVKNGLLSIESWSPRDFTHDRHRTVDDRPYGGGPGMLMMVQPLRDAIHAAKAAAGEGAKVIYLSPQGRKLDQAGVSELATNQKLILVCGRYEGIDERVIQTEIDEEWSIGDYVLSGGELPAMTLIDSVSRFIPGVLGHEASATEDSFADGLLDCPHYTRPEVLEEMEVPPVLLSGNHAEIRRWRLKQSLGRTWLRRPELLENLALTEEQAKLLAEFKTEHAQQQHKHDGQA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.1.1.228

Gene Ontology (GO)

GO:0052906 Catalysis of the reaction: S-adenosyl-L-methionine + guanine(37) in tRNA = N(1)-methylguanine(37) in tRNA + S-adenosyl-L-homocysteine.
GO:0008033 The process in which a pre-tRNA molecule is converted to a mature tRNA, ready for addition of an aminoacyl group.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0002939 The process whereby a guanine in tRNA is methylated at position N1 of the guanine.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
166	255	Gene3D	G3DSA:1.10.1270.20	tRNA(m1g37)methyltransferase, domain 2
166	255	InterPro	IPR023148	tRNA (guanine-N(1)-)-methyltransferase, C-terminal domain superfamily
166	245	FunFam	G3DSA:1.10.1270.20:FF:000001	tRNA (guanine-N(1)-)-methyltransferase
1	165	FunFam	G3DSA:3.40.1280.10:FF:000001	tRNA (guanine-N(1)-)-methyltransferase
1	245	PANTHER	PTHR46417	TRNA (GUANINE-N(1)-)-METHYLTRANSFERASE
1	245	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
1	247	SUPERFAMILY	SSF75217	alpha/beta knot
1	247	InterPro	IPR029028	Alpha/beta knot methyltransferases
1	253	PIRSF	PIRSF000386	tRNA_mtase
1	253	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
3	221	CDD	cd18080	TrmD-like
3	221	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
1	255	Hamap	MF_00605	tRNA (guanine-N(1)-)-methyltransferase [trmD].
1	255	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD
1	165	Gene3D	G3DSA:3.40.1280.10	-
1	165	InterPro	IPR029026	tRNA (guanine-N1-)-methyltransferase, N-terminal
23	221	Pfam	PF01746	tRNA (Guanine-1)-methyltransferase
23	221	InterPro	IPR016009	tRNA methyltransferase TRMD/TRM10-type domain
1	235	NCBIfam	TIGR00088	tRNA (guanosine(37)-N1)-methyltransferase TrmD
1	235	InterPro	IPR002649	tRNA (guanine-N1-)-methyltransferase TrmD

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.085

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.022

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.01

Show in viewer

Surrounding area

Residue sets

UniProt: Binding site:113-113

UniProt: Binding site:133-138

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GU39	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02423	ColabFold	—	—	full sequence	—	Loaded

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.

177 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 127 records from similar proteins

Structural ligands 89 0 loaded crystals

Measured bioactivity 38 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

21W PDB via homolog 394.5 Da · LogP 1.93 · TPSA 115.6 Open detail RCSB PDB

21X PDB via homolog Detail RCSB PDB

22L PDB via homolog Detail RCSB PDB

4F9 PDB via homolog Detail RCSB PDB

4FD PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
21W RCSB PDB	4MCB	P43912	394.5 Da LogP 1.93 TPSA 115.6	✓ Ro5	✓ Clean	`c1cc(ccc1CNCc2[nH]ccn2)CNC(=O)c3csc4c3C(=O)NC=N4`
21X RCSB PDB	4MCC	P43912	314.4 Da LogP 1.37 TPSA 100.9	✓ Ro5	✓ Clean	`c1cc(ccc1CN)CNC(=O)c2csc3c2C(=O)NC=N3`
22L RCSB PDB	4MCD	P43912	228.3 Da LogP 2.65 TPSA 45.8	✓ Ro5	✓ Clean	`c1ccc(cc1)c2csc3c2C(=O)NC=N3`
4F9 RCSB PDB	4YPY	P43912	145.2 Da LogP 1.47 TPSA 41.6	✓ Ro5	✓ Clean	`c1cnccc1c2cnc[nH]2`
4FD RCSB PDB	4YPW	P43912	227.3 Da LogP 1.79 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CNc2ccc(cn2)C(=O)N`
4FG RCSB PDB	4YPX	P43912	137.1 Da LogP -0.24 TPSA 82.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N`
4FL RCSB PDB	4YPZ	P43912	145.2 Da LogP 1.47 TPSA 41.6	✓ Ro5	✓ Clean	`c1cnccc1c2[nH]ccn2`
4FM RCSB PDB	4YQ0	P43912	252.7 Da LogP 1.24 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(ccc1CNC(=O)c2c(non2)N)Cl`
4FN RCSB PDB	4YQ1	P43912	433.6 Da LogP 4.99 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc…`
4FV RCSB PDB	4YQ8	P43912	212.2 Da LogP -0.70 TPSA 114.3	✓ Ro5	✓ Clean	`C1C[C@@H](C[C@@H]1NC(=O)c2c(non2)N)O`
4FX RCSB PDB	4YQ6	P43912	257.3 Da LogP 1.80 TPSA 77.2	✓ Ro5	✓ Clean	`COc1ccccc1CNc2ccc(cn2)C(=O)N`
4G0 RCSB PDB	4YQ5	P43912	270.3 Da LogP 1.86 TPSA 71.2	✓ Ro5	✓ Clean	`CN(C)c1cccc(c1)CNc2ccc(cn2)C(=O)N`
4G1 RCSB PDB	4YQ3	P43912	377.4 Da LogP 3.61 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4`
4G3 RCSB PDB	4YQ4	P43912	243.3 Da LogP 1.50 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CNc2ccc(cn2)C(=O)N`
4G4 RCSB PDB	4YQ7	P43912	270.3 Da LogP 1.86 TPSA 71.2	✓ Ro5	✓ Clean	`CN(C)c1ccccc1CNc2ccc(cn2)C(=O)N`
4GM RCSB PDB	4YQB	P43912	243.3 Da LogP 1.50 TPSA 88.2	✓ Ro5	Alert	`c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)O`
4GN RCSB PDB	4YQA	P43912	219.3 Da LogP 1.78 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NCC2CCCC2`
4GS RCSB PDB	4YQK	P43912	211.2 Da LogP -0.87 TPSA 106.1	✓ Ro5	✓ Clean	`C1CNCCC1NC(=O)c2c(non2)N`
4GT RCSB PDB	4YQJ	P43912	221.3 Da LogP 0.51 TPSA 106.9	✓ Ro5	✓ Clean	`c1c(c(nc(n1)NC2CCCC2)N)C(=O)N`
4GX RCSB PDB	4YQI	P43912	288.3 Da LogP 0.00 TPSA 101.4	✓ Ro5	✓ Clean	`c1ccnc(c1)CN2CCN(CC2)C(=O)c3c(non3)N`
4GY RCSB PDB	4YQG	P43912	224.3 Da LogP 0.96 TPSA 94.0	✓ Ro5	✓ Clean	`C1CCC(CC1)CNC(=O)c2c(non2)N`
4GZ RCSB PDB	4YQD	P43912	394.5 Da LogP 3.67 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)C(=O)NCCC2(CCCCC2)CNc3ccc(cn3)C(=O)N`
4H1 RCSB PDB	4YQO	P43912	262.4 Da LogP 1.36 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NC[C@@H]2CCC[C@@H](C2)CN`
4H3 RCSB PDB	4YQN	P43912	251.3 Da LogP -0.28 TPSA 108.5	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N[C@@H]2C[C@@H]([C@H](C2)O)CO`
4H4 RCSB PDB	4YQL	P43912	323.3 Da LogP -0.41 TPSA 154.2	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2C[C@@H]2NC(=O)c3c(non3)N)S(=O)(=…`
4H6 RCSB PDB	4YQP	P43912	312.4 Da LogP 1.63 TPSA 80.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)N3CCOCC3`
4H7 RCSB PDB	4YQQ	P43912	325.4 Da LogP 1.54 TPSA 74.5	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccccc2CNc3ccc(cn3)C(=O)N`
4H8 RCSB PDB	4YQT	P43912	223.3 Da LogP 0.62 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(C)CNc1ncc(c(n1)N)C(=O)N`
4H9 RCSB PDB	4YQS	P43912	218.2 Da LogP 0.56 TPSA 83.0	✓ Ro5	✓ Clean	`COc1ccc(cc1)C(=O)n2c(ncn2)N`
4HQ RCSB PDB	4YQR	P43912	211.2 Da LogP -0.96 TPSA 88.5	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2c(non2)N`
58G RCSB PDB	5D9F	P43912	281.4 Da LogP 2.93 TPSA 68.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H]2CC[C@H](C2)Nc3ccc(cn3)C(=O)N`
5OB RCSB PDB	6QO6	B1MDI3	148.2 Da LogP 1.57 TPSA 37.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)[nH]cn2`
6GU RCSB PDB	6QOH	B1MDI3	169.6 Da LogP 0.59 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(nc(n2)N)Cl`
6SD RCSB PDB	6QOT	B1MDI3	189.2 Da LogP 1.67 TPSA 63.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)c2cc([nH]n2)N`
97T RCSB PDB	6QO4	B1MDI3	161.2 Da LogP 2.05 TPSA 46.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccno2)O`
9WO RCSB PDB	6AFK	Q02RL6	386.5 Da LogP 3.35 TPSA 89.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)N[C@H]3CCCN(C3)c4cc(n[…`
ABV RCSB PDB	6QOI	B1MDI3	150.2 Da LogP 1.88 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)N`
ADE RCSB PDB	6QOF	B1MDI3	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
ADN RCSB PDB	3AXZ	P43912	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
EFW RCSB PDB	4YQC	P43912	221.3 Da LogP 0.51 TPSA 88.2	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)N[C@@H]2CC[C@H](C2)O`
EFY RCSB PDB	4YQ2	P43912	419.5 Da LogP 4.60 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4…`
FBB RCSB PDB	6QOD	B1MDI3	168.2 Da LogP 2.02 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1F)sc(n2)N`
FLC RCSB PDB	4YPY	P43912	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GOJ RCSB PDB	6QOS	B1MDI3	140.1 Da LogP 0.59 TPSA 55.0	✓ Ro5	✓ Clean	`CCOC(=O)c1c[nH]nc1`
J9N RCSB PDB	6QO3	B1MDI3	165.2 Da LogP 1.72 TPSA 54.7	✓ Ro5	✓ Clean	`c1cc(sc1)c2cc([nH]n2)N`
J9Q RCSB PDB	6QOC	B1MDI3	160.2 Da LogP 1.92 TPSA 52.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2cnco2)N`
J9T RCSB PDB	6QOK	B1MDI3	152.2 Da LogP 0.45 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1ccnc(c1)N`
J9W RCSB PDB	6QON	B1MDI3	163.1 Da LogP 0.48 TPSA 63.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=O)O2`
JA5 RCSB PDB	6QOX	B1MDI3	211.2 Da LogP 1.51 TPSA 62.3	✓ Ro5	✓ Clean	`COC(=O)c1cc2cc(sc2[nH]1)CO`
JA8 RCSB PDB	6QOG	B1MDI3	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)nc(s2)N`
JAB RCSB PDB	6QOO	B1MDI3	128.2 Da LogP 0.31 TPSA 52.0	✓ Ro5	✓ Clean	`c1cnoc1C(=S)N`
JAE RCSB PDB	6QOQ	B1MDI3	150.2 Da LogP 1.88 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1N)scn2`
JAH RCSB PDB	6QOV	B1MDI3	184.2 Da LogP 2.21 TPSA 38.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc(cn2)CN`
JAW RCSB PDB	6QO2	B1MDI3	160.2 Da LogP 1.27 TPSA 58.9	✓ Ro5	✓ Clean	`c1cc2c(cc[nH]2)cc1C(=O)N`
JB5 RCSB PDB	6QOL	B1MDI3	145.2 Da LogP 1.21 TPSA 51.8	✓ Ro5	✓ Clean	`c1cc2c(cc1N)nccn2`
JB8 RCSB PDB	6QOU	B1MDI3	161.0 Da LogP -0.15 TPSA 56.2	✓ Ro5	✓ Clean	`B(c1ccc2cc[nH]c2c1)(O)O`
JBH RCSB PDB	6QOJ	B1MDI3	148.2 Da LogP 0.94 TPSA 44.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(NC=N2)O`
JBK RCSB PDB	6QOR	B1MDI3	154.1 Da LogP 0.88 TPSA 89.4	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)N)[N+](=O)[O-]`
JBN RCSB PDB	6QOA	B1MDI3	112.1 Da LogP -0.23 TPSA 69.1	✓ Ro5	✓ Clean	`c1cnoc1C(=O)N`
JBQ RCSB PDB	6QOP	B1MDI3	166.2 Da LogP 1.08 TPSA 44.6	✓ Ro5	✓ Clean	`c1cc2c(c(c1)F)C(NC=N2)O`
JBZ RCSB PDB	6QOW	B1MDI3	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc(n2)C(=O)O`
JCE RCSB PDB	6QQX	B1MDI3	289.3 Da LogP 3.06 TPSA 72.5	✓ Ro5	✓ Clean	`c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N`
JCH RCSB PDB	6QQT	B1MDI3	318.4 Da LogP 3.67 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JCK RCSB PDB	6QR6	B1MDI3	396.5 Da LogP 4.13 TPSA 86.7	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JCQ RCSB PDB	6QRE	B1MDI3	232.2 Da LogP 1.78 TPSA 64.2	✓ Ro5	✓ Clean	`COc1cccc(c1)COC(=O)c2c[nH]nc2`
JCZ RCSB PDB	6QQS	B1MDI3	198.2 Da LogP 2.14 TPSA 70.5	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N`
JD2 RCSB PDB	6QQY	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JD8 RCSB PDB	6QR4	B1MDI3	334.4 Da LogP 2.97 TPSA 86.7	✓ Ro5	✓ Clean	`CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JDE RCSB PDB	6QQQ	B1MDI3	309.3 Da LogP 2.84 TPSA 77.1	✓ Ro5	✓ Clean	`COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3`
JDH RCSB PDB	6QR8	B1MDI3	425.5 Da LogP 3.28 TPSA 89.9	✓ Ro5	✓ Clean	`CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH…`
JDK RCSB PDB	6QRA	B1MDI3	385.5 Da LogP 4.65 TPSA 62.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCCC5`
JDN RCSB PDB	6QQR	B1MDI3	161.0 Da LogP -0.15 TPSA 56.2	✓ Ro5	✓ Clean	`B(c1ccc2c(c1)cc[nH]2)(O)O`
JDQ RCSB PDB	6QQW	B1MDI3	288.4 Da LogP 3.66 TPSA 59.6	✓ Ro5	✓ Clean	`c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JE8 RCSB PDB	6QR3	B1MDI3	334.4 Da LogP 2.83 TPSA 86.7	✓ Ro5	✓ Clean	`CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JEB RCSB PDB	6QQZ	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
JEE RCSB PDB	6QR9	B1MDI3	412.5 Da LogP 3.37 TPSA 95.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JEH RCSB PDB	6QRD	B1MDI3	453.6 Da LogP 4.06 TPSA 89.9	✓ Ro5	✓ Clean	`CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c…`
JEK RCSB PDB	6QR7	B1MDI3	410.5 Da LogP 4.52 TPSA 86.7	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N)CN5…`
JEQ RCSB PDB	6QRB	B1MDI3	410.5 Da LogP 4.40 TPSA 86.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2CCCC(C2)Cn3ccc4c3cc(cc4)c5c(c([nH]…`
JET RCSB PDB	6QRG	B1MDI3	290.3 Da LogP 1.32 TPSA 90.5	✓ Ro5	✓ Clean	`COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2`
JEW RCSB PDB	6QQV	B1MDI3	313.4 Da LogP 3.53 TPSA 83.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)C#N`
JF5 RCSB PDB	6QRF	B1MDI3	202.2 Da LogP 1.77 TPSA 55.0	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)c2c[nH]nc2`
JF8 RCSB PDB	6QQU	B1MDI3	223.2 Da LogP 2.01 TPSA 94.3	✓ Ro5	✓ Clean	`c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N`
JFB RCSB PDB	6QR0	B1MDI3	314.4 Da LogP 2.93 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N`
JFE RCSB PDB	6QRC	B1MDI3	318.4 Da LogP 3.67 TPSA 68.9	✓ Ro5	✓ Clean	`COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N`
JFH RCSB PDB	6QR5	B1MDI3	371.5 Da LogP 4.26 TPSA 62.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([nH]n4)N)CN5CCCC5`
JFT RCSB PDB	6QR1	B1MDI3	348.8 Da LogP 3.58 TPSA 96.3	✓ Ro5	✓ Clean	`c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)N)C#N)Cl`
JQB RCSB PDB	6QR2	B1MDI3	330.4 Da LogP 2.63 TPSA 116.5	✓ Ro5	✓ Clean	`c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N`
SFG RCSB PDB	5WYR	Q02RL6	381.4 Da LogP -2.06 TPSA 208.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
9D0 ChEMBL	Q9HXQ1	8.80 ~1.6 nM	426.6 Da LogP 4.36 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCCCCCNCc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3`
CHEMBL5275681 ChEMBL	P0A873	8.05 ~8.9 nM	298.4 Da LogP 2.03 TPSA 94.0	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1`
CHEMBL5268562 ChEMBL	P0A873	7.96 ~11.0 nM	337.4 Da LogP 1.69 TPSA 83.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC2(c3cccc(N4CCNCC4)c3)CC2)nc1`
CHEMBL5270264 ChEMBL	P0A873	7.89 ~12.9 nM	327.4 Da LogP 0.44 TPSA 93.2	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNCC1`
CHEMBL4513615 ChEMBL	Q9HXQ1	7.60 ~25.1 nM	454.6 Da LogP 5.14 TPSA 86.9	1 viol.	✓ Clean	`CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)c…`
CHEMBL5276443 ChEMBL	P0A873	7.57 ~26.9 nM	269.3 Da LogP 2.57 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1ccccc1`
CHEMBL5270195 ChEMBL	P0A873	7.44 ~36.3 nM	381.5 Da LogP 1.75 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)[C@@H]1C[…`
CHEMBL5290255 ChEMBL	P0A873	7.43 ~37.2 nM	355.4 Da LogP 1.22 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1c(C2CC2)cc2cc(C(N)=O)cnc21)C1CCNCC1`
CHEMBL5271729 ChEMBL	P0A873	7.42 ~38.0 nM	341.4 Da LogP 0.79 TPSA 84.5	✓ Ro5	✓ Clean	`CN1CCN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)CC1`
CHEMBL5276347 ChEMBL	P0A873	7.41 ~38.9 nM	369.5 Da LogP 1.57 TPSA 84.5	✓ Ro5	✓ Clean	`CN1CCC(N(C)C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)C…`
CHEMBL5291180 ChEMBL	P0A873	7.30 ~50.1 nM	353.5 Da LogP 1.98 TPSA 83.3	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(N2CCNCC2)c1`
CHEMBL4447065 ChEMBL	Q9HXQ1	7.10 ~79.4 nM	422.0 Da LogP 2.16 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4463176 ChEMBL	Q9HXQ1	7.07 ~85.1 nM	384.5 Da LogP 3.19 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
BWR ChEMBL	Q9HXQ1	7.04 ~91.2 nM	397.5 Da LogP 1.84 TPSA 104.1	✓ Ro5	✓ Clean	`c1cc(ccc1CNC(=O)c2csc3c2C(=O)NC=N3)CN4CCC(CC4)N`
CHEMBL5269867 ChEMBL	P0A873	7.02 ~95.5 nM	369.5 Da LogP 1.47 TPSA 93.3	✓ Ro5	✓ Clean	`CC(C)[C@H]1CN(C(=O)Cn2c(C3CC3)cc3cc(C(N)=O)cnc3…`
4GO ChEMBL	P0A873	6.96 ~109.6 nM	205.3 Da LogP 1.54 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc(ncc1C(=O)N)NC2CCCC2`
CHEMBL4543513 ChEMBL	Q9HXQ1	6.96 ~109.6 nM	436.0 Da LogP 2.56 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4555967 ChEMBL	Q9HXQ1	6.96 ~109.6 nM	402.5 Da LogP 1.01 TPSA 116.3	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNCCOCCO)cc1)c1csc2nc[nH]c(=O)c12`
CHEMBL5277663 ChEMBL	P0A873	6.92 ~120.2 nM	341.4 Da LogP -0.03 TPSA 110.3	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(c1)cc(C1CC1)n2CC(=O)N1CCNC(=O)C1`
CHEMBL4580116 ChEMBL	Q9HXQ1	6.89 ~128.8 nM	404.5 Da LogP 3.20 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNCc2ccccc2)cc1)c1csc2nc[nH]c(=O)c12`
CHEMBL5288117 ChEMBL	P0A873	6.89 ~128.8 nM	339.4 Da LogP 1.95 TPSA 92.1	✓ Ro5	✓ Clean	`CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(NC2CNC2)c1`
CHEMBL4437560 ChEMBL	Q9HXQ1	6.85 ~141.3 nM	464.0 Da LogP 3.34 TPSA 112.9	✓ Ro5	✓ Clean	`Cl.NCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)…`
CHEMBL5268458 ChEMBL	P0A873	6.85 ~141.3 nM	207.3 Da LogP 1.64 TPSA 68.0	✓ Ro5	✓ Clean	`CC(C)(C)CNc1ccc(C(N)=O)cn1`
CHEMBL4469887 ChEMBL	Q9HXQ1	6.82 ~151.4 nM	370.5 Da LogP 2.80 TPSA 86.9	✓ Ro5	✓ Clean	`CCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL4460223 ChEMBL	Q9HXQ1	6.68 ~208.9 nM	430.5 Da LogP 2.06 TPSA 105.3	✓ Ro5	✓ Clean	`CCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1`
CHEMBL5279532 ChEMBL	P0A873	6.57 ~269.2 nM	253.3 Da LogP 2.28 TPSA 68.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC2(c3ccccc3)CC2)nc1`
CHEMBL5287055 ChEMBL	P0A873	6.51 ~309.0 nM	320.4 Da LogP 2.52 TPSA 86.9	✓ Ro5	✓ Clean	`NCc1ccc(Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)cc1`
CHEMBL5289815 ChEMBL	P0A873	6.51 ~309.0 nM	311.4 Da LogP 1.20 TPSA 83.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NCc2cccc(N3CCNCC3)c2)nc1`
CHEMBL4458857 ChEMBL	Q9HXQ1	6.43 ~371.5 nM	454.6 Da LogP 5.10 TPSA 78.1	1 viol.	✓ Clean	`CCCCCCCCN(CC)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
CHEMBL4544475 ChEMBL	Q9HXQ1	6.42 ~380.2 nM	482.7 Da LogP 5.93 TPSA 86.9	1 viol.	✓ Clean	`CCCCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
CHEMBL4442893 ChEMBL	Q9HXQ1	6.35 ~446.7 nM	482.0 Da LogP 1.42 TPSA 131.4	✓ Ro5	✓ Clean	`Cl.NCCOCCOCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23…`
9D6 ChEMBL	Q9HXQ1	6.31 ~489.8 nM	424.6 Da LogP 4.07 TPSA 78.1	✓ Ro5	✓ Clean	`CCN(Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3)C4CCCC…`
CHEMBL4547571 ChEMBL	Q9HXQ1	6.16 ~691.8 nM	467.5 Da LogP 0.95 TPSA 166.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC(=O)c2cc(=O)c(O)cn2O)cc1)c1csc2n…`
9D3 ChEMBL	Q9HXQ1	6.14 ~724.4 nM	370.5 Da LogP 2.76 TPSA 78.1	✓ Ro5	✓ Clean	`CCN(CC)Cc1ccc(cc1)CNC(=O)c2csc3c2C(=O)NC=N3`
CHEMBL4453557 ChEMBL	Q9HXQ1	6.14 ~724.4 nM	448.6 Da LogP 3.97 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1)c1csc2nc…`
CHEMBL4584637 ChEMBL	Q9HXQ1	6.10 ~794.3 nM	396.5 Da LogP 3.34 TPSA 86.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(CNC2CCCCC2)cc1)c1csc2nc[nH]c(=O)c12`
CHEMBL5288124 ChEMBL	P0A873	6.10 ~794.3 nM	287.3 Da LogP -0.43 TPSA 93.2	✓ Ro5	✓ Clean	`NC(=O)c1cnc2c(ccn2CC(=O)N2CCNCC2)c1`
CHEMBL5274574 ChEMBL	P0A873	6.08 ~831.8 nM	315.4 Da LogP 0.35 TPSA 93.3	✓ Ro5	✓ Clean	`CN(C(=O)Cn1ccc2cc(C(N)=O)cnc21)C1CCNCC1`

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
ZINC12959084 ZINC	1.000	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2cc(Br)ccc2s1`
ZINC13650200 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC19286084 ZINC	1.000	211.2 Da LogP -0.96 TPSA 88.5	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2nonc2N)CC1`
ZINC205994753 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC27723577 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC340142 ZINC	1.000	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2nc(C(=O)O)sc2c1`
ZINC340313 ZINC	1.000	252.7 Da LogP 1.24 TPSA 94.0	✓ Ro5	✓ Clean	`Nc1nonc1C(=O)NCc1ccc(Cl)cc1`
ZINC38192471 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC4217451 ZINC	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
ZINC169753282 ZINC	0.881	385.5 Da LogP 3.96 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cc2…`
ZINC169753283 ZINC	0.881	385.5 Da LogP 3.96 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccccc3)n[nH]2)C1)c1cc2c…`
ZINC169753473 ZINC	0.839	403.5 Da LogP 4.10 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1…`
ZINC169753474 ZINC	0.839	403.5 Da LogP 4.10 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1c…`
ZINC169753361 ZINC	0.825	419.9 Da LogP 4.61 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c…`
ZINC169753362 ZINC	0.825	419.9 Da LogP 4.61 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1…`
ZINC169753877 ZINC	0.813	415.5 Da LogP 3.97 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc5ccccc5[nH]…`
ZINC169753878 ZINC	0.813	415.5 Da LogP 3.97 TPSA 86.0	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(N3CCC[C@H](NC(=O)c4cc5ccccc5[nH]4…`
ZINC45237131 ZINC	0.778	209.2 Da LogP 2.00 TPSA 59.4	✓ Ro5	✓ Clean	`COc1ccc2sc(C(=O)O)nc2c1`
ZINC45237405 ZINC	0.778	207.3 Da LogP 2.51 TPSA 39.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C(C)=O)sc2c1`
ZINC536955593 ZINC	0.771	220.3 Da LogP 1.04 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NNC2CCCC2)nc1`
ZINC2565204 ZINC	0.757	208.2 Da LogP 1.40 TPSA 65.2	✓ Ro5	✓ Clean	`COc1ccc2nc(C(N)=O)sc2c1`
ZINC51698 ZINC	0.757	223.3 Da LogP 2.09 TPSA 48.4	✓ Ro5	✓ Clean	`COC(=O)c1nc2ccc(OC)cc2s1`
ZINC675050741 ZINC	0.757	263.3 Da LogP 1.24 TPSA 105.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(N[C@H]2CC[C@@H](C(=O)O)CC2)nc1`
ZINC169754047 ZINC	0.750	389.4 Da LogP 3.71 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1c…`
ZINC169754048 ZINC	0.750	389.4 Da LogP 3.71 TPSA 76.8	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCN(c2cc(-c3ccc(F)cc3)n[nH]2)C1)c1cc…`
ZINC13522400 ZINC	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@](=O)CC[C@H](N)…`
ZINC13522403 ZINC	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@@](=O)CC[C@H](N…`
ZINC13522378 ZINC	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC13522407 ZINC	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828117 ZINC	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828118 ZINC	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC1775937521 ZINC	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc…`
ZINC95921230 ZINC	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cn…`
ZINC12501055 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC13509082 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O…`
ZINC13509104 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O…`
ZINC1532516 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)…`
ZINC15637018 ZINC	0.724	250.3 Da LogP 3.23 TPSA 66.6	✓ Ro5	✓ Clean	`c1nc2ccc(Oc3ccc4nc[nH]c4c3)cc2[nH]1`
ZINC33821012 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC33821013 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC4228232 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)…`
ZINC45789230 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCC[C@H](N)C(=O)O…`
ZINC45789233 ZINC	0.724	384.4 Da LogP -1.44 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@H](N)C(=O)O)[…`
ZINC4774482 ZINC	0.724	229.1 Da LogP 2.64 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1nc2ccc(Br)cc2s1`
ZINC49014951 ZINC	0.724	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@H](N)…`
ZINC49014955 ZINC	0.724	416.4 Da LogP -2.76 TPSA 216.8	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CS(=O)(=O)CC[C@@H](N…`
ZINC70556875 ZINC	0.718	263.3 Da LogP 1.24 TPSA 105.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(N[C@@H]2CCC[C@H](C(=O)O)C2)nc1`
ZINC70556878 ZINC	0.718	263.3 Da LogP 1.24 TPSA 105.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc(N[C@H]2CCC[C@@H](C(=O)O)C2)nc1`

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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GU39

Chemistry

ChEMBL 9D0 ChEMBL CHEMBL5275681 ChEMBL CHEMBL5268562 ChEMBL CHEMBL5270264 ChEMBL CHEMBL4513615 ChEMBL CHEMBL5276443 ChEMBL CHEMBL5270195 ChEMBL CHEMBL5290255 ChEMBL CHEMBL5271729 ChEMBL CHEMBL5276347 ChEMBL CHEMBL5291180 ChEMBL CHEMBL4447065 ChEMBL CHEMBL4463176 ChEMBL BWR ChEMBL CHEMBL5269867 ChEMBL 4GO ChEMBL CHEMBL4543513 ChEMBL CHEMBL4555967 ChEMBL CHEMBL5277663 ChEMBL CHEMBL4580116 ChEMBL CHEMBL5288117 ChEMBL CHEMBL4437560 ChEMBL CHEMBL5268458 ChEMBL CHEMBL4469887 ChEMBL CHEMBL4460223 ChEMBL CHEMBL5279532 ChEMBL CHEMBL5287055 ChEMBL CHEMBL5289815 ChEMBL CHEMBL4458857 ChEMBL CHEMBL4544475 ChEMBL CHEMBL4442893 ChEMBL 9D6 ChEMBL CHEMBL4547571 ChEMBL 9D3 ChEMBL CHEMBL4453557 ChEMBL CHEMBL4584637 ChEMBL CHEMBL5288124 ChEMBL CHEMBL5274574