KpKP13 Protein target profile

Cell division protein ftsZ

Accession: KP13_01900

Gene: AHE46341.1 ftsZ 3D evidence: Experimental + ColabFold model UniProt A0A0H3GRR0|W9BCK7

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Length 383

Pocket druggability (P2Rank · Experimental) 0.926

Direct ligand evidence 0 83 total records

Functional annotation 0 EC 2 GO

Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.93, FPocket 0.88). Use the 3D pocket comparison to verify whether they identify the same site. Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Review the complete evidence below

Risks to review

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: 45.8% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 98.695 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 82.35 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

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) 0.926

Structure 8H1O

Pocket Pocket 1

Druggability (FPocket) 0.883

Structure 8GZW

Pocket Pocket 2

ColabFold model

P2Rank 0.907 · Pocket 1

FPocket 0.264 · Pocket 9

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 2171 / 4744 genomes with a hit

Prevalence 45.8%

Sequence

Primary amino-acid sequence viewer.

MFEPMELTNDAVIKVIGVGGGGGNAVEHMVRERIEGVEFFAVNTDAQALRKTAVGQTIQIGSGITKGLGAGANPEVGRNAADEDREALRAALDGADMVFIAAGMGGGTGTGAAPVVAEVAKDLGILTVAVVTKPFNFEGKKRMAFAEQGITELSKHVDSLITIPNDKLLKVLGRGISLLDAFGAANDVLKGAVQGIAELITRPGLMNVDFADVRTVMSEMGYAMMGSGVASGEDRAEEAAEMAISSPLLEDIDLSGARGVLVNITAGFDLRLDEFETVGNTIRAFASDNATVVIGTSLDPDMNDELRVTVVATGIGMDKRPEITLVTNKQVQQPVMDRYQQHGMSPLTQEQKPAAKVVNDNTPQTAKEPDYLDIPAFLRKQAD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Cytoplasmic

Gene Ontology (GO)

GO:0003924 Catalysis of the reaction: GTP + H2O = GDP + H+ + phosphate.
GO:0005525 Binding to GTP, guanosine triphosphate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

40 records

Show feature table

Start	End	DB	Term	Name
12	204	SMART	SM00864	Tubulin_4
12	204	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
10	316	FunFam	G3DSA:3.40.50.1440:FF:000023	Cell division protein FtsZ
13	172	Pfam	PF00091	Tubulin/FtsZ family, GTPase domain
13	172	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
12	207	SUPERFAMILY	SSF52490	Tubulin nucleotide-binding domain-like
12	207	InterPro	IPR036525	Tubulin/FtsZ, GTPase domain superfamily
188	210	PRINTS	PR00423	Cell division protein FtsZ signature
188	210	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
97	117	PRINTS	PR00423	Cell division protein FtsZ signature
97	117	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
211	232	PRINTS	PR00423	Cell division protein FtsZ signature
211	232	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
125	146	PRINTS	PR00423	Cell division protein FtsZ signature
125	146	InterPro	IPR003008	Tubulin/FtsZ, GTPase domain
96	117	ProSitePatterns	PS01135	FtsZ protein signature 2.
96	117	InterPro	IPR020805	Cell division protein FtsZ, conserved site
5	219	Gene3D	G3DSA:3.40.50.1440	Tubulin/FtsZ, GTPase domain
5	219	InterPro	IPR036525	Tubulin/FtsZ, GTPase domain superfamily
7	338	NCBIfam	TIGR00065	cell division protein FtsZ
7	338	InterPro	IPR000158	Cell division protein FtsZ
203	319	SUPERFAMILY	SSF55307	Tubulin C-terminal domain-like
203	319	InterPro	IPR008280	Tubulin/FtsZ, C-terminal
224	341	Gene3D	G3DSA:3.30.1330.20	-
224	341	InterPro	IPR037103	Tubulin/FtsZ-like, C-terminal domain
221	315	Pfam	PF12327	FtsZ family, C-terminal domain
221	315	InterPro	IPR024757	Cell division protein FtsZ, C-terminal
24	314	CDD	cd02201	FtsZ_type1
24	314	InterPro	IPR000158	Cell division protein FtsZ
43	77	ProSitePatterns	PS01134	FtsZ protein signature 1.
43	77	InterPro	IPR020805	Cell division protein FtsZ, conserved site
349	371	MobiDBLite	mobidb-lite	consensus disorder prediction
349	366	MobiDBLite	mobidb-lite	consensus disorder prediction
224	341	FunFam	G3DSA:3.30.1330.20:FF:000004	Cell division protein FtsZ
8	320	PANTHER	PTHR30314	CELL DIVISION PROTEIN FTSZ-RELATED
8	320	InterPro	IPR045061	Tubulin-like protein FtsZ/CetZ
8	343	Hamap	MF_00909	Cell division protein FtsZ [ftsZ].
8	343	InterPro	IPR000158	Cell division protein FtsZ
206	324	SMART	SM00865	Tubulin_C_4
206	324	InterPro	IPR018316	Tubulin/FtsZ, 2-layer sandwich domain

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 (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #2

0.883 Unusual size

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.907

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Surrounding area

Pocket 2 P2Rank #2

0.171

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Surrounding area

Pocket 3 P2Rank #3

0.091

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Surrounding area

Pocket 4 P2Rank #4

0.079

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Surrounding area

All structural evidence 6 experimental · 1 predicted

Structural evidence

6 + 1

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
PDB 6LL5	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 8GZV	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 8GZW	X-ray	—	A	—	PDBe RCSB PDBj File	Viewing
PDB 8H1O	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 8IBN	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
PDB 9ISK	X-ray	—	A	—	PDBe RCSB PDBj File	Loaded
ColabFold KP13_01900	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.

83 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 33 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 27 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

DVX PDB via homolog 781.3 Da · LogP 7.61 · TPSA 112.6 Open detail RCSB PDB

GSP PDB via homolog Detail RCSB PDB

MB3 PDB via homolog Detail RCSB PDB

ZI1 PDB via homolog Detail RCSB PDB

ZI6 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
DVX RCSB PDB	6KVQ	Q6GHP9	781.3 Da LogP 7.61 TPSA 112.6	2 viol.	✓ Clean	`[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc…`
GSP RCSB PDB	2RHO	P17865	539.2 Da LogP -2.22 TPSA 282.0	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
MB3 RCSB PDB	6RVP	P0A031	99.1 Da LogP 0.24 TPSA 20.3	✓ Ro5	✓ Clean	`CN1CCCC1=O`
ZI1 RCSB PDB	6KVP	Q6GHP9	491.2 Da LogP 5.64 TPSA 78.4	1 viol.	✓ Clean	`C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c…`
ZI6 RCSB PDB	5XDU	Q6GHP9	477.2 Da LogP 5.08 TPSA 78.4	1 viol.	✓ Clean	`c1cc(ccc1c2c(oc(n2)COc3ccc(c(c3F)C(=O)N)F)Br)C(…`
ZI7 RCSB PDB	5XDT	Q6GHP9	389.3 Da LogP 3.67 TPSA 78.1	✓ Ro5	✓ Clean	`c1cc(c(c(c1OCc2nc3cc(cnc3s2)C(F)(F)F)F)C(=O)N)F`

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
CHEMBL5085404 ChEMBL	A5Z1V5	6.70 ~199.5 nM	402.4 Da LogP 4.74 TPSA 64.3	✓ Ro5	✓ Clean	`CCC[C@H](COc1ccc(F)c(C(N)=O)c1F)Nc1cccc(C(F)(F)…`
CHEMBL5080731 ChEMBL	A5Z1V5	6.16 ~691.8 nM	331.2 Da LogP 3.66 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2cccc(C(F)(F)F)c2)c1F`
3MB ChEMBL	P0A031	—	151.2 Da LogP 0.79 TPSA 52.3	✓ Ro5	✓ Clean	`COc1cccc(c1)C(=O)N`
9PC ChEMBL	P17865	—	355.8 Da LogP 3.30 TPSA 78.1	✓ Ro5	✓ Clean	`c1cc(c(c(c1OCc2nc3cc(cnc3s2)Cl)F)C(=O)N)F`
9TF ChEMBL	P0A9A6	—	256.2 Da LogP 1.58 TPSA 94.8	✓ Ro5	Alert	`c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O`
CHEMBL1095212 ChEMBL	P0A031	—	306.3 Da LogP 3.47 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(Oc2nc3ccccc3s2)c1F`
CHEMBL1095809 ChEMBL	P0A031	—	334.3 Da LogP 3.56 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1`
CHEMBL1096128 ChEMBL	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3ccc(-c4ccccc4)cc3s2)c1F`
CHEMBL1096989 ChEMBL	P0A031	—	350.3 Da LogP 3.26 TPSA 74.4	✓ Ro5	✓ Clean	`COc1ccc2nc(COc3ccc(F)c(C(N)=O)c3F)sc2c1`
CHEMBL1097096 ChEMBL	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cccc(-c4ccccc4)c3s2)c1F`
CHEMBL1097101 ChEMBL	P0A031	—	396.4 Da LogP 4.92 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3c(-c4ccccc4)cccc3s2)c1F`
CHEMBL1097435 ChEMBL	P0A031	—	386.4 Da LogP 3.64 TPSA 93.9	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ncc[nH]4)ccc3s2)c1F`
CHEMBL1097442 ChEMBL	P0A031	—	363.3 Da LogP 2.35 TPSA 108.3	✓ Ro5	✓ Clean	`NC(=O)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1`
CHEMBL1097443 ChEMBL	P0A031	—	364.3 Da LogP 2.95 TPSA 102.5	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(C(=O)O)ccc3s2)c1F`
CHEMBL1097767 ChEMBL	P0A031	—	335.3 Da LogP 2.83 TPSA 91.2	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(N)ccc3s2)c1F`
CHEMBL1097768 ChEMBL	P0A031	—	363.4 Da LogP 3.32 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)c1ccc2sc(COc3ccc(F)c(C(N)=O)c3F)nc2c1`
CHEMBL1097796 ChEMBL	P0A031	—	284.3 Da LogP 2.41 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1cnc(COc2ccc(F)c(C(N)=O)c2F)s1`
CHEMBL1097798 ChEMBL	P0A031	—	267.2 Da LogP 1.34 TPSA 70.1	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCCn2cccn2)c1F`
CHEMBL3361105 ChEMBL	P0A031	—	355.7 Da LogP 2.94 TPSA 70.8	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)c1F`
CHEMBL3909931 ChEMBL	P0A031	—	379.3 Da LogP 2.07 TPSA 97.1	✓ Ro5	✓ Clean	`COC(=O)c1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2`
CHEMBL3941121 ChEMBL	P0A031	—	345.3 Da LogP 2.26 TPSA 70.8	✓ Ro5	✓ Clean	`C#Cc1ccc2c(c1)OC(COc1ccc(F)c(C(N)=O)c1F)CO2`
CHEMBL4282358 ChEMBL	P17865	—	386.4 Da LogP 4.60 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)…`
CHEMBL461450 ChEMBL	P0A031	—	299.4 Da LogP 4.19 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCOc1ccc(F)c(C(N)=O)c1F`
CHEMBL5084076 ChEMBL	A5Z1V5	—	379.3 Da LogP 2.00 TPSA 146.4	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCCNc2ccc([N+](=O)[O-])c3nonc23…`
CHEMBL5092407 ChEMBL	A5Z1V5	—	421.4 Da LogP 3.17 TPSA 146.4	✓ Ro5	✓ Clean	`CCCC(CNc1ccc([N+](=O)[O-])c2nonc12)Oc1ccc(F)c(C…`
CHEMBL5402658 ChEMBL	P0A031	—	387.8 Da LogP 5.27 TPSA 52.3	1 viol.	✓ Clean	`Cc1cc(Cl)ccc1-c1cccc(COc2ccc(F)c(C(N)=O)c2F)c1`
G2P ChEMBL	A5Z1V5	—	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`

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
ZINC3861633 ZINC	1.000	256.2 Da LogP 1.58 TPSA 94.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21`
ZINC104869865 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481 ZINC	0.864	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC12501413 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1532555 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC2159505 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869963 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC9334496 ZINC	0.797	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC12655867 ZINC	0.778	478.4 Da LogP 3.73 TPSA 149.2	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(-c3cc(O)c4c(c3O)C(=O)c…`
ZINC40878032 ZINC	0.764	355.8 Da LogP 3.30 TPSA 78.1	✓ Ro5	✓ Clean	`NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F`
ZINC2168289 ZINC	0.741	270.3 Da LogP 2.77 TPSA 52.6	✓ Ro5	Alert	`COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1`
ZINC9315264 ZINC	0.735	270.3 Da LogP 2.05 TPSA 81.4	✓ Ro5	✓ Clean	`COc1cccc(C(=O)Nc2cccc(C(N)=O)c2)c1`
ZINC2574623 ZINC	0.714	242.3 Da LogP 2.93 TPSA 35.5	✓ Ro5	✓ Clean	`COc1cccc(C(=O)c2cccc(OC)c2)c1`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC4098664 ZINC	0.700	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O`
ZINC4404481 ZINC	0.700	274.7 Da LogP 2.53 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(Cl)cc(O)c21`
ZINC71774763 ZINC	0.691	432.3 Da LogP -2.23 TPSA 198.3	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3…`
ZINC5699363 ZINC	0.680	304.2 Da LogP 0.70 TPSA 155.5	1 viol.	Alert	`O=C1c2c(O)cc(O)c(O)c2C(=O)c2c(O)cc(O)c(O)c21`
ZINC4743771 ZINC	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743772 ZINC	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC4743774 ZINC	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743775 ZINC	0.672	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC3873983 ZINC	0.667	255.2 Da LogP 1.46 TPSA 100.6	✓ Ro5	Alert	`Nc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O`
ZINC4411268 ZINC	0.667	288.2 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(O)c(O)cc(O)c21`
ZINC465182 ZINC	0.667	227.3 Da LogP 2.46 TPSA 52.3	✓ Ro5	✓ Clean	`COc1ccc(-c2cccc(C(N)=O)c2)cc1`
ZINC12503703 ZINC	0.657	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(…`
ZINC8215878 ZINC	0.657	427.2 Da LogP -1.42 TPSA 232.3	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O…`
ZINC13327810 ZINC	0.656	270.2 Da LogP 1.37 TPSA 94.8	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(CO)cc(O)c21`
ZINC13481221 ZINC	0.656	284.2 Da LogP 1.57 TPSA 111.9	✓ Ro5	Alert	`O=C(O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O`
ZINC3875972 ZINC	0.656	320.3 Da LogP 1.12 TPSA 129.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21`
ZINC3847495 ZINC	0.654	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC100058967 ZINC	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@H]3O[C@H](CO[P@](=O)(O)OP(=O)…`
ZINC12504287 ZINC	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(…`
ZINC12504288 ZINC	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@H]3O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC31308647 ZINC	0.652	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc(=O)c2ncn([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(…`
ZINC1698205 ZINC	0.650	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c…`
ZINC5605239 ZINC	0.650	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c…`
ZINC97973760 ZINC	0.650	282.3 Da LogP -2.72 TPSA 165.3	✓ Ro5	✓ Clean	`NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

Cross-references

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