Protein target profile

KP13_02726

S-adenosylmethionine synthase

Genome: KpKP13 Gene: metK AHE42706.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GXI4

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Length 384

Pocket druggability 0.387

Direct ligand evidence 0 170 total records

Functional annotation 1 EC 6 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.

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: Hit
Human identity (%): 58.221 Lower values reduce human off-target concern.
Human E-value: 3.0000000000000004e-144
Gut microbiome similarity: 70.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 97.656 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 96.61 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.387

Structure A0A0H3GXI4

Pocket Pocket 1

P2Rank 0.272

Structure A0A0H3GXI4

Pocket Pocket 1

ColabFold model

FPocket 0.173 · Pocket 4

P2Rank 0.132 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 3337 / 4744 genomes with a hit

Prevalence 70.3%

Cross-references

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

Sequence

UniProt A0A0H3GXI4

Chemistry

ChEMBL WBG ChEMBL CHEMBL4521249 ChEMBL CHEMBL4552959 ChEMBL CHEMBL4558617 ChEMBL CHEMBL4568226 ChEMBL CHEMBL4582312 ChEMBL WBS ChEMBL CHEMBL4860456 ChEMBL CHEMBL4870597 ChEMBL CHEMBL4585665 ChEMBL CHEMBL4584451 ChEMBL TQB ChEMBL CHEMBL4559088 ChEMBL CHEMBL5078281 ChEMBL CHEMBL5557849 ChEMBL CHEMBL5085027 ChEMBL CHEMBL5560825 ChEMBL TO5 ChEMBL CHEMBL5559663 ChEMBL CHEMBL5565126 ChEMBL CHEMBL4590059 ChEMBL CHEMBL5560183 ChEMBL CHEMBL4529030 ChEMBL CHEMBL5568212 ChEMBL CHEMBL5566494 ChEMBL CHEMBL4587880 ChEMBL CHEMBL5563344 ChEMBL CHEMBL5427280 ChEMBL CHEMBL5560026 ChEMBL CHEMBL5563550 ChEMBL CHEMBL5561357 ChEMBL CHEMBL5556562 ChEMBL CHEMBL5557591 ChEMBL CHEMBL4549681 ChEMBL CHEMBL5532050 ChEMBL CHEMBL4483464 ChEMBL J4A ChEMBL CHEMBL5523372 ChEMBL CHEMBL5555870 ChEMBL CHEMBL4561247 ChEMBL CHEMBL5561963 ChEMBL CHEMBL4582351 ChEMBL CHEMBL5561779 ChEMBL CHEMBL5560624 ChEMBL CHEMBL4552037 ChEMBL CHEMBL4483341 ChEMBL CHEMBL4514719 ChEMBL CHEMBL4516541 ChEMBL CHEMBL4521225 ChEMBL CHEMBL4522257 ChEMBL CHEMBL4522713 ChEMBL CHEMBL4525301 ChEMBL CHEMBL4527123 ChEMBL CHEMBL4527921 ChEMBL CHEMBL4530602 ChEMBL CHEMBL4538283 ChEMBL CHEMBL4542083 ChEMBL CHEMBL4546271 ChEMBL CHEMBL4546633 ChEMBL CHEMBL4546944 ChEMBL CHEMBL4551093 ChEMBL CHEMBL4553872 ChEMBL CHEMBL4555060 ChEMBL CHEMBL4558233 ChEMBL CHEMBL4561105 ChEMBL CHEMBL4561650 ChEMBL CHEMBL4562374 ChEMBL CHEMBL4567243 ChEMBL CHEMBL4567650 ChEMBL CHEMBL4568510 ChEMBL CHEMBL4568635 ChEMBL CHEMBL4569602 ChEMBL CHEMBL4571843 ChEMBL CHEMBL4572719 ChEMBL CHEMBL4573526 ChEMBL CHEMBL4573728 ChEMBL CHEMBL4576190 ChEMBL CHEMBL4578643 ChEMBL CHEMBL4580282 ChEMBL CHEMBL4583730 ChEMBL CHEMBL4588181 ChEMBL CHEMBL4856769 ChEMBL CHEMBL3706401 ChEMBL CHEMBL5561633 ChEMBL CHEMBL3706402 ChEMBL CHEMBL4531472 ChEMBL CHEMBL4551583 ChEMBL CHEMBL4865263 ChEMBL CHEMBL4877839 ChEMBL WBM ChEMBL CHEMBL5757695 ChEMBL CHEMBL5772510 ChEMBL CHEMBL5774989 ChEMBL CHEMBL5775639 ChEMBL CHEMBL5778586 ChEMBL CHEMBL5784458 ChEMBL CHEMBL5787367 ChEMBL CHEMBL5823027 ChEMBL CHEMBL5828518 ChEMBL CHEMBL5863551

Sequence

Primary amino-acid sequence viewer.

MAKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVLVGGEITTSAWVDIEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPVTYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHAEDIDQKSLQEAVMEEIIKPILPTEWLNASTKFFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAIGVAEPTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAAYGHFGREHFPWEKTDKAALLREAAGLK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.5.1.6

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0006556 The chemical reactions and pathways resulting in the formation of S-adenosylmethionine, S-(5'-adenosyl)-L-methionine, an important intermediate in one-carbon metabolism.
GO:0004478 Catalysis of the reaction: ATP + L-methionine + H2O = phosphate + diphosphate + S-adenosyl-L-methionine.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
3	377	PANTHER	PTHR11964	S-ADENOSYLMETHIONINE SYNTHETASE
3	377	InterPro	IPR002133	S-adenosylmethionine synthetase
11	270	Gene3D	G3DSA:3.30.300.10	-
5	233	Gene3D	G3DSA:3.30.300.10	-
233	370	Pfam	PF02773	S-adenosylmethionine synthetase, C-terminal domain
233	370	InterPro	IPR022630	S-adenosylmethionine synthetase, C-terminal
112	232	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
112	232	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily
5	372	CDD	cd18079	S-AdoMet_synt
11	126	FunFam	G3DSA:3.30.300.10:FF:000001	S-adenosylmethionine synthase
5	380	NCBIfam	TIGR01034	methionine adenosyltransferase
5	380	InterPro	IPR002133	S-adenosylmethionine synthetase
2	381	Hamap	MF_00086	S-adenosylmethionine synthase [metK].
2	381	InterPro	IPR002133	S-adenosylmethionine synthetase
259	267	ProSitePatterns	PS00377	S-adenosylmethionine synthase signature 2.
259	267	InterPro	IPR022631	S-adenosylmethionine synthetase, conserved site
103	374	Gene3D	G3DSA:3.30.300.10	-
233	382	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
233	382	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily
114	231	Pfam	PF02772	S-adenosylmethionine synthetase, central domain
114	231	InterPro	IPR022629	S-adenosylmethionine synthetase, central domain
135	234	FunFam	G3DSA:3.30.300.10:FF:000003	S-adenosylmethionine synthase
116	126	ProSitePatterns	PS00376	S-adenosylmethionine synthase signature 1.
116	126	InterPro	IPR022631	S-adenosylmethionine synthetase, conserved site
4	101	Pfam	PF00438	S-adenosylmethionine synthetase, N-terminal domain
4	101	InterPro	IPR022628	S-adenosylmethionine synthetase, N-terminal
1	382	PIRSF	PIRSF000497	MAT
1	382	InterPro	IPR002133	S-adenosylmethionine synthetase
3	109	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
3	109	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily

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 · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.387

Unusual size

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Surrounding area

Site 2 FPocket #12

0.248

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.272

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Surrounding area

Site 2 P2Rank #2

0.046

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Surrounding area

Site 3 P2Rank #3

0.029

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Surrounding area

Site 4 P2Rank #4

0.018

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Surrounding area

Site 5 P2Rank #5

0.009

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Surrounding area

Residue sets

UniProt: Binding site:15-15 in other chain

UniProt: Binding site:164-166 in other chain

UniProt: Binding site:17-17

UniProt: Binding site:230-231 in other chain

UniProt: Binding site:239-239

UniProt: Binding site:245-246 in other chain

UniProt: Binding site:262-262

UniProt: Binding site:266-266

UniProt: Binding site:270-270 in other chain

UniProt: Binding site:43-43

UniProt: Binding site:56-56 in other chain

UniProt: Binding site:99-99 in other chain

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.132

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Surrounding area

Site 2 P2Rank #2

0.121

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Surrounding area

Site 3 P2Rank #3

0.017

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Surrounding area

Site 4 P2Rank #4

0.015

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Surrounding area

Site 5 P2Rank #5

0.013

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Surrounding area

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_A0A0H3GXI4	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02726	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.

170 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 120 records from similar proteins

Structural ligands 20 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

3PO PDB via homolog 258.0 Da · LogP -0.69 · TPSA 170.8 Open detail RCSB PDB

ABP PDB via homolog Detail RCSB PDB

ADN PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

APC 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
3PO RCSB PDB	5T8S	Q5FAC0	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)OP(=O)(O)O`
ABP RCSB PDB	1MXC	P0A817	506.1 Da LogP -0.98 TPSA 232.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
ADN RCSB PDB	4KTV	P31153	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)…`
ANP RCSB PDB	1P7L	P0A817	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
APC RCSB PDB	6VD0	P17562	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
J41 RCSB PDB	7KCE	P31153	301.3 Da LogP 3.67 TPSA 50.2	✓ Ro5	✓ Clean	`CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N1`
MED RCSB PDB	6WKB	P31153	149.2 Da LogP 0.15 TPSA 63.3	✓ Ro5	✓ Clean	`CSCC[C@H](C(=O)O)N`
MXE RCSB PDB	6VCZ	P17562	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`
PE8 RCSB PDB	6VD1	P17562	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
POP RCSB PDB	1MXA	P0A817	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PPK RCSB PDB	1P7L	P0A817	257.0 Da LogP -1.12 TPSA 173.6	1 viol.	✓ Clean	`N(P(=O)(O)O)[P@](=O)(O)OP(=O)(O)O`
PPV RCSB PDB	6FCD	P31153	178.0 Da LogP -0.81 TPSA 124.3	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)O`
S7M RCSB PDB	5A1G	P31153	413.5 Da LogP -1.53 TPSA 182.6	✓ Ro5	✓ Clean	`CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C…`
TNW RCSB PDB	7BHW	P31153	313.8 Da LogP 3.41 TPSA 38.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl`
TNZ RCSB PDB	7BHS	P31153	270.7 Da LogP 3.96 TPSA 35.0	✓ Ro5	✓ Clean	`COc1nc2ccc(cc2c(n1)c3ccccc3)Cl`
TO8 RCSB PDB	7BHT	P31153	223.7 Da LogP 1.64 TPSA 49.0	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)Nc2c1ccc(c2)Cl`
TOW RCSB PDB	7BHU	P31153	267.7 Da LogP 1.11 TPSA 58.4	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO`
TQE RCSB PDB	7BHR	P31153	184.2 Da LogP -0.37 TPSA 71.1	✓ Ro5	✓ Clean	`CCOC1=NC(=NC(=O)N1)N(C)C`
U4P RCSB PDB	6WKB	P31153	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O…`
YQP RCSB PDB	7LNH	P31153	375.4 Da LogP -2.34 TPSA 167.9	✓ Ro5	✓ Clean	`C=S(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H…`

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
WBG ChEMBL	P31153	9.40 ~0.4 nM	489.6 Da LogP 6.46 TPSA 84.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCC…`
CHEMBL4521249 ChEMBL	P31153	8.40 ~4.0 nM	499.6 Da LogP 6.33 TPSA 103.8	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=…`
CHEMBL4552959 ChEMBL	P31153	8.40 ~4.0 nM	569.6 Da LogP 5.88 TPSA 140.3	2 viol.	✓ Clean	`CCOC(=O)c1nnc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
CHEMBL4558617 ChEMBL	P31153	8.30 ~5.0 nM	478.6 Da LogP 5.79 TPSA 100.1	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(C4=CCCCC4)c(-c…`
CHEMBL4568226 ChEMBL	P31153	8.15 ~7.1 nM	485.5 Da LogP 6.17 TPSA 84.3	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(-c4ccccc4)c(-c4c…`
CHEMBL4582312 ChEMBL	P31153	8.15 ~7.1 nM	495.5 Da LogP 6.04 TPSA 103.8	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(-c3…`
WBS ChEMBL	P31153	8.15 ~7.1 nM	460.5 Da LogP 5.20 TPSA 111.1	1 viol.	✓ Clean	`c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc…`
CHEMBL4860456 ChEMBL	P31153	8.10 ~7.9 nM	239.3 Da LogP 2.31 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1`
CHEMBL4870597 ChEMBL	P31153	8.10 ~7.9 nM	428.5 Da LogP 4.38 TPSA 71.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4585665 ChEMBL	P31153	8.00 ~10.0 nM	479.5 Da LogP 6.05 TPSA 97.4	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccon3)[nH]c3c(C4=CCCCC4)c(-c4cc…`
CHEMBL4584451 ChEMBL	P31153	7.96 ~11.0 nM	546.6 Da LogP 5.98 TPSA 115.5	2 viol.	✓ Clean	`CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
TQB ChEMBL	P31153	7.91 ~12.3 nM	299.8 Da LogP 3.11 TPSA 38.1	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3ccccc3`
CHEMBL4559088 ChEMBL	P31153	7.89 ~12.9 nM	474.5 Da LogP 5.50 TPSA 100.1	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(-c4ccccc4)c(-c…`
CHEMBL5078281 ChEMBL	P31153	7.89 ~12.9 nM	313.8 Da LogP 3.50 TPSA 38.1	✓ Ro5	✓ Clean	`CCN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12`
CHEMBL5557849 ChEMBL	P31153	7.85 ~14.1 nM	324.8 Da LogP 3.41 TPSA 52.7	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL5085027 ChEMBL	P31153	7.75 ~17.8 nM	314.8 Da LogP 2.89 TPSA 51.0	✓ Ro5	✓ Clean	`CCN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12`
CHEMBL5560825 ChEMBL	P31153	7.74 ~18.2 nM	310.7 Da LogP 2.93 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
TO5 ChEMBL	P31153	7.68 ~20.9 nM	300.7 Da LogP 2.50 TPSA 51.0	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3`
CHEMBL5559663 ChEMBL	P31153	7.66 ~21.9 nM	360.8 Da LogP 3.65 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5565126 ChEMBL	P31153	7.66 ~21.9 nM	339.8 Da LogP 3.72 TPSA 60.0	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(O)c1)c1cc(Cl)ccc21`
CHEMBL4590059 ChEMBL	P31153	7.60 ~25.1 nM	432.5 Da LogP 6.17 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL5560183 ChEMBL	P31153	7.60 ~25.1 nM	316.4 Da LogP 3.15 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(C3CC3)ccc21`
CHEMBL4529030 ChEMBL	P31153	7.55 ~28.2 nM	490.6 Da LogP 5.86 TPSA 97.2	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(C4=CCCCC4)c(-c4c…`
CHEMBL5568212 ChEMBL	P31153	7.54 ~28.8 nM	348.8 Da LogP 3.89 TPSA 63.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(C#N)c1)c1cc(Cl)ccc21`
CHEMBL5566494 ChEMBL	P31153	7.51 ~30.9 nM	323.8 Da LogP 4.01 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1ccccc1)c1cc(Cl)ccc21`
CHEMBL4587880 ChEMBL	P31153	7.48 ~33.1 nM	393.4 Da LogP 5.04 TPSA 70.4	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL5563344 ChEMBL	P31153	7.47 ~33.9 nM	416.9 Da LogP 4.45 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc3c(n2)c(=O)n(-c2cccnc2)c2cc(Cl)ccc…`
CHEMBL5427280 ChEMBL	P31153	7.44 ~36.3 nM	343.8 Da LogP 3.59 TPSA 38.1	✓ Ro5	✓ Clean	`O=c1nc(N2CC[C@@H](F)C2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5560026 ChEMBL	P31153	7.40 ~39.8 nM	340.8 Da LogP 2.38 TPSA 72.9	✓ Ro5	✓ Clean	`O=c1c2nn(CCO)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5563550 ChEMBL	P31153	7.40 ~39.8 nM	311.7 Da LogP 2.32 TPSA 65.6	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(Cl)ccc21`
CHEMBL5561357 ChEMBL	P31153	7.37 ~42.7 nM	338.8 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(C)n1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL5556562 ChEMBL	P31153	7.36 ~43.7 nM	350.8 Da LogP 3.80 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC3CC3)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5557591 ChEMBL	P31153	7.36 ~43.7 nM	341.8 Da LogP 4.15 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1ccc(F)cc1)c1cc(Cl)ccc21`
CHEMBL4549681 ChEMBL	P31153	7.35 ~44.7 nM	424.5 Da LogP 4.53 TPSA 82.1	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5532050 ChEMBL	P31153	7.29 ~51.3 nM	367.8 Da LogP 2.13 TPSA 81.8	✓ Ro5	✓ Clean	`CNC(=O)Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL4483464 ChEMBL	P31153	7.28 ~52.5 nM	435.5 Da LogP 5.20 TPSA 66.3	1 viol.	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
J4A ChEMBL	P31153	7.24 ~57.5 nM	400.5 Da LogP 4.36 TPSA 73.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5cc…`
CHEMBL5523372 ChEMBL	P31153	7.23 ~58.9 nM	378.7 Da LogP 3.95 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC(F)(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5555870 ChEMBL	P31153	7.22 ~60.3 nM	360.3 Da LogP 3.17 TPSA 61.9	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(OC(F)(F)F)ccc21`
CHEMBL4561247 ChEMBL	P31153	7.18 ~66.1 nM	434.5 Da LogP 6.26 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5561963 ChEMBL	P31153	7.15 ~70.8 nM	325.8 Da LogP 2.80 TPSA 65.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cnccn1)c1cc(Cl)ccc21`
CHEMBL4582351 ChEMBL	P31153	7.08 ~83.2 nM	439.5 Da LogP 4.11 TPSA 108.1	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5561779 ChEMBL	P31153	7.06 ~87.1 nM	325.8 Da LogP 2.80 TPSA 65.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cncnc1)c1cc(Cl)ccc21`
CHEMBL5560624 ChEMBL	P31153	7.05 ~89.1 nM	335.8 Da LogP 2.91 TPSA 76.5	✓ Ro5	✓ Clean	`N#CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL4552037 ChEMBL	P31153	7.01 ~97.7 nM	428.5 Da LogP 5.88 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4483341 ChEMBL	P31153	7.00 ~100.0 nM	417.5 Da LogP 6.08 TPSA 63.3	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4514719 ChEMBL	P31153	7.00 ~100.0 nM	421.5 Da LogP 5.59 TPSA 59.4	1 viol.	✓ Clean	`CCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1…`
CHEMBL4516541 ChEMBL	P31153	7.00 ~100.0 nM	395.5 Da LogP 4.80 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=C…`
CHEMBL4521225 ChEMBL	P31153	7.00 ~100.0 nM	444.5 Da LogP 5.06 TPSA 83.3	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(CO)[nH]c2c(-c3ccccc3)c(…`
CHEMBL4522257 ChEMBL	P31153	7.00 ~100.0 nM	471.5 Da LogP 4.93 TPSA 92.1	✓ Ro5	✓ Clean	`CNC(=O)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)…`
CHEMBL4522713 ChEMBL	P31153	7.00 ~100.0 nM	384.5 Da LogP 4.66 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4525301 ChEMBL	P31153	7.00 ~100.0 nM	385.5 Da LogP 4.05 TPSA 66.3	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4527123 ChEMBL	P31153	7.00 ~100.0 nM	457.5 Da LogP 5.06 TPSA 66.3	1 viol.	✓ Clean	`Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1…`
CHEMBL4527921 ChEMBL	P31153	7.00 ~100.0 nM	399.5 Da LogP 4.24 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4530602 ChEMBL	P31153	7.00 ~100.0 nM	484.6 Da LogP 6.78 TPSA 71.4	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccccc3)[nH]c3c(-c4ccccc4)c(-c4c…`
CHEMBL4538283 ChEMBL	P31153	7.00 ~100.0 nM	526.6 Da LogP 4.62 TPSA 112.5	1 viol.	✓ Clean	`O=C1CN(Cc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O…`
CHEMBL4542083 ChEMBL	P31153	7.00 ~100.0 nM	399.5 Da LogP 4.24 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4546271 ChEMBL	P31153	7.00 ~100.0 nM	429.5 Da LogP 5.28 TPSA 75.9	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4546633 ChEMBL	P31153	7.00 ~100.0 nM	376.5 Da LogP 4.65 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CCC…`
CHEMBL4546944 ChEMBL	P31153	7.00 ~100.0 nM	442.5 Da LogP 5.89 TPSA 52.2	1 viol.	✓ Clean	`Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3c…`
CHEMBL4551093 ChEMBL	P31153	7.00 ~100.0 nM	485.5 Da LogP 5.92 TPSA 92.1	1 viol.	✓ Clean	`CCC(=O)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O…`
CHEMBL4553872 ChEMBL	P31153	7.00 ~100.0 nM	478.6 Da LogP 4.80 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4555060 ChEMBL	P31153	7.00 ~100.0 nM	429.5 Da LogP 5.28 TPSA 75.9	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4558233 ChEMBL	P31153	7.00 ~100.0 nM	475.5 Da LogP 4.07 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(-c2c(Cn3ncnn3)[nH]c3c(-c4ccccc4)c(-c4cc…`
CHEMBL4561105 ChEMBL	P31153	7.00 ~100.0 nM	432.5 Da LogP 5.10 TPSA 83.2	1 viol.	✓ Clean	`COc1ccc(-c2c(CC#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4…`
CHEMBL4561650 ChEMBL	P31153	7.00 ~100.0 nM	393.5 Da LogP 2.82 TPSA 65.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCO…`
CHEMBL4562374 ChEMBL	P31153	7.00 ~100.0 nM	401.5 Da LogP 3.76 TPSA 86.5	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4567243 ChEMBL	P31153	7.00 ~100.0 nM	408.5 Da LogP 4.74 TPSA 72.3	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn…`
CHEMBL4567650 ChEMBL	P31153	7.00 ~100.0 nM	427.5 Da LogP 3.75 TPSA 96.5	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4568510 ChEMBL	P31153	7.00 ~100.0 nM	436.5 Da LogP 4.13 TPSA 102.5	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C(N)=O)[nH]c3c(-c4ccccc4)c(-c4cccc…`
CHEMBL4568635 ChEMBL	P31153	7.00 ~100.0 nM	521.6 Da LogP 4.63 TPSA 114.5	1 viol.	✓ Clean	`COc1ccc(-c2c(CNC(=O)[C@@H](N)C(C)C)[nH]c3c(-c4c…`
CHEMBL4569602 ChEMBL	P31153	7.00 ~100.0 nM	407.5 Da LogP 2.95 TPSA 76.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCC…`
CHEMBL4571843 ChEMBL	P31153	7.00 ~100.0 nM	348.5 Da LogP 3.87 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CC1`
CHEMBL4572719 ChEMBL	P31153	7.00 ~100.0 nM	446.5 Da LogP 4.16 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1…`
CHEMBL4573526 ChEMBL	P31153	7.00 ~100.0 nM	444.5 Da LogP 4.86 TPSA 102.0	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4573728 ChEMBL	P31153	7.00 ~100.0 nM	501.5 Da LogP 4.29 TPSA 112.4	1 viol.	✓ Clean	`O=C(NCCO)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=…`
CHEMBL4576190 ChEMBL	P31153	7.00 ~100.0 nM	475.5 Da LogP 4.07 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(-c2c(Cn3cnnn3)[nH]c3c(-c4ccccc4)c(-c4cc…`
CHEMBL4578643 ChEMBL	P31153	7.00 ~100.0 nM	397.5 Da LogP 4.59 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=C…`
CHEMBL4580282 ChEMBL	P31153	7.00 ~100.0 nM	495.5 Da LogP 5.28 TPSA 104.6	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Cc2ncn[nH]2)[nH]c2c(-c3…`
CHEMBL4583730 ChEMBL	P31153	7.00 ~100.0 nM	418.5 Da LogP 4.90 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
CHEMBL4588181 ChEMBL	P31153	7.00 ~100.0 nM	494.6 Da LogP 5.82 TPSA 80.9	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Cn2cccn2)[nH]c2c(-c3ccc…`
CHEMBL4856769 ChEMBL	P31153	6.99 ~102.3 nM	414.5 Da LogP 4.37 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(N3CCCCC…`
CHEMBL3706401 ChEMBL	P13444	6.96 ~109.6 nM	726.6 Da LogP 0.16 TPSA 319.2	3 viol.	✓ Clean	`CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCC[C@H]…`
CHEMBL5561633 ChEMBL	P31153	6.91 ~123.0 nM	341.8 Da LogP 4.15 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(F)c1)c1cc(Cl)ccc21`
CHEMBL3706402 ChEMBL	P13444	6.89 ~128.8 nM	653.4 Da LogP -2.15 TPSA 345.2	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCCC(N)C(=O)…`
CHEMBL4531472 ChEMBL	P31153	6.80 ~158.5 nM	391.5 Da LogP 4.11 TPSA 66.3	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cs…`
CHEMBL4551583 ChEMBL	P31153	6.80 ~158.5 nM	418.5 Da LogP 5.78 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3=CCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4865263 ChEMBL	P31153	6.58 ~263.0 nM	305.4 Da LogP 3.96 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(-c3ccccc3)c(C3=CCCCC3)c2[nH]1`
CHEMBL4877839 ChEMBL	P31153	6.58 ~263.0 nM	308.4 Da LogP 2.99 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2[nH]1`
WBM ChEMBL	P31153	6.57 ~269.2 nM	368.4 Da LogP 3.82 TPSA 90.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc4cc[nH]n4)c5cccc…`
CHEMBL5757695 ChEMBL	P31153	6.46 ~346.7 nM	341.8 Da LogP 2.88 TPSA 47.4	✓ Ro5	✓ Clean	`O=c1nc(N2CCOCC2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5772510 ChEMBL	P31153	6.46 ~346.7 nM	361.8 Da LogP 4.65 TPSA 46.9	✓ Ro5	✓ Clean	`O=c1nc(NCc2ccccc2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5774989 ChEMBL	P31153	6.46 ~346.7 nM	341.8 Da LogP 3.24 TPSA 56.1	✓ Ro5	✓ Clean	`O=c1nc(N[C@H]2CCOC2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5775639 ChEMBL	P31153	6.46 ~346.7 nM	286.7 Da LogP 2.48 TPSA 59.8	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12`
CHEMBL5778586 ChEMBL	P31153	6.46 ~346.7 nM	313.7 Da LogP 3.00 TPSA 64.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12`
CHEMBL5784458 ChEMBL	P31153	6.46 ~346.7 nM	289.7 Da LogP 1.81 TPSA 64.7	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2nccn2C)c2cc(Cl)ccc12`
CHEMBL5787367 ChEMBL	P31153	6.46 ~346.7 nM	353.7 Da LogP 4.10 TPSA 46.9	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2cccc(C(F)(F)F)c2)c2cc(Cl)ccc12`
CHEMBL5823027 ChEMBL	P31153	6.46 ~346.7 nM	364.6 Da LogP 3.84 TPSA 46.9	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2cccc(Br)c2)c2cc(Cl)ccc12`
CHEMBL5828518 ChEMBL	P31153	6.46 ~346.7 nM	341.8 Da LogP 2.61 TPSA 58.4	✓ Ro5	✓ Clean	`O=c1nc(N2CC[C@@H]2CO)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5863551 ChEMBL	P31153	6.46 ~346.7 nM	355.8 Da LogP 3.00 TPSA 58.4	✓ Ro5	✓ Clean	`C[C@@]1(O)CCN(c2nc(=O)n(-c3ccccc3)c3cc(Cl)ccc23…`

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
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13542755 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H…`
ZINC2043389 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]…`
ZINC22056016 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]…`
ZINC22056021 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O`
ZINC27329107 ZINC	1.000	350.9 Da LogP 4.31 TPSA 33.4	✓ Ro5	✓ Clean	`CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6490943 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]…`
ZINC6556539 ZINC	1.000	239.3 Da LogP 2.31 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1`
ZINC80775283 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O`
ZINC80775284 ZINC	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]…`
ZINC12503482 ZINC	0.857	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC13527361 ZINC	0.857	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC144842174 ZINC	0.857	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC144842403 ZINC	0.857	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC12360002 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13856419 ZINC	0.800	281.4 Da LogP 3.30 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1nn2c(=O)cc(C(C)(C)C)[nH]c2c1-c1ccccc1`
ZINC18222469 ZINC	0.769	257.3 Da LogP 2.45 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccc(F)cc3)c2[nH]1`
ZINC5730276 ZINC	0.750	273.7 Da LogP 2.96 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1`
ZINC13518964 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC14001658 ZINC	0.732	269.3 Da LogP 1.70 TPSA 87.5	✓ Ro5	✓ Clean	`Cc1nn2c(=O)cc(C(=O)O)[nH]c2c1-c1ccccc1`
ZINC9698350 ZINC	0.732	253.3 Da LogP 2.56 TPSA 50.2	✓ Ro5	✓ Clean	`CCc1nn2c(=O)cc(C)[nH]c2c1-c1ccccc1`
ZINC4096224 ZINC	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850 ZINC	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`

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.

KP13_02726

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

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Localization

Structure confidence

Binding-site evidence

Cross-references

Sequence

Chemistry

Sequence

Functional annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · FPocket

Binding pockets · P2Rank

Binding pockets · P2Rank

Structural evidence

Ligand evidence