Protein profile

VK055_3989

evgS-Phis

Genome: KpATCC43816

Gene: AIK82537.1 evgS Structure source: AlphaFold + ColabFold UniProt A0A0H3H398

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Amino acids 1080

Annotations 5

Features 76

PDB binders 4

Druggability 0.946

Overview

Basic information about this protein and its source genome.

Accession: VK055_3989
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82537.1 evgS
Status: annotated
Amino acids: 1080
Structure source: AlphaFold + ColabFold

GO:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor). GO:0000155 Catalysis of the phosphorylation of a histidine residue in response to detection of an extracellular signal such as a chemical ligand or change in environment, to initiate a change in cell state or activity. The two-component sensor is a histidine kinase that autophosphorylates a histidine residue in its active site. The phosphate is then transferred to an aspartate residue in a downstream response regulator, to trigger a response. GO:0007165 The cellular process in which a signal is conveyed to trigger a change in the activity or state of a cell. Signal transduction begins with reception of a signal (e.g. a ligand binding to a receptor or receptor activation by a stimulus such as light), or for signal transduction in the absence of ligand, signal-withdrawal or the activity of a constitutively active receptor. Signal transduction ends with regulation of a downstream cellular process, e.g. regulation of transcription or regulation of a metabolic process. Signal transduction covers signaling from receptors located on the surface of the cell and signaling via molecules located within the cell. For signaling between cells, signal transduction is restricted to events at and within the receiving cell. GO:0000160 A conserved series of molecular signals found in prokaryotes and eukaryotes; involves autophosphorylation of a histidine kinase and the transfer of the phosphate group to an aspartate that then acts as a phospho-donor to response regulator proteins. GO:0016310 The process of introducing a phosphate group into a molecule, usually with the formation of a phosphoric ester, a phosphoric anhydride or a phosphoric amide.

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 (%): 47.628
Localization: CytoplasmicMembrane
ColabFold pLDDT: 80.48

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 0.946

Structure A0A0H3H398

Pocket Pocket 3

P2Rank 0.904

Structure A0A0H3H398

Pocket Pocket 1

ColabFold model

FPocket 0.889 · Pocket 8

P2Rank 0.933 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 9 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

MAVRLILSVVVGLALSLSPAAYAMKQLELKSHSHIAAIDIPLSGKEKAWLAAQPTLTVGTWLPERTPIVYDGDEKSYQGINADYLALMAHSLGLKVIIRQYDTEQQALTALADRQVDTLLTQVAHRDALAPGLDQSAPLLKTWPTLVTSLKSPLPPLTTDRRVTLACTRDCAFFDIIQQAFPNAKITLYDSDYQALASVVSGENQYFIGNNITTGHCISKYFSQSLVIAHYFRQQEQHNRFVTRDDRPELHQLLDRFIHAVDSDTAMRIMQNWLNRGDLSFLNTPLTFSPEEQRWLQKHRRVRLLVNPYFPPFTLVDNEDELRGIMADMLNIVSLQTGLQFDPILVRNRQALAKRMEKEDWAIMPAATLIPQPQAYVTLSDPLINVAFVLVARGSAPDQHLLTRSARIALPVGPIAAHDLKSRFPLINWVETDNVGVAMKMVEEGEVDAAVASELSARYMIDHYYPQGLHYTRIDGLPVAAIRLAIPRDEPVLAAILNKALQVIPPRDILQMTEKWSKISSQQIENWSQYSRQFYQLIAFALVLIAISLGWGLSLCREVRKRKDSQQRLEEELAQKEALSCALEREKDKAIQATKAKSRFLASMSHELRTPVSAIVGFLELLAKPELNVGQRKEAIELAGSTAQTLLGLIGNILDIDKIESGKYQVTPQWSDVAQLVSQQCHTFDALAQQKGIDLHYHNALQEGTMLWVDPQALRQILNNLIGNALKFTVEGAIQVSCRLTPANETQGELALMVSDSGCGISEAEQATLFHRYAQARQGRQQTGSGLGLVICKELVALMQGRLEMVSRPGVGTTFTITLPVKASRCAIHAPQASPARPQALPGLAILIADDHPTNRLLLKRQLSTIGYSVDEACDGEEAENKLASKHYDLLITDLNMPKKDGLALAASLRRRYPGLVIWGVTASALPQSREACLASGMNMCLFKPVSVQTLSHELSRLAVGRASPHATRHLKLSVLSENTGGDQALMNEMLETFRDASAADLQAAGQAIARHEPQIFLRALHRLHGSAQILGITALQQLCAPFEAKRPDSLTPASCLEVVQRITGVMREIDGEIDALIGR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor).
GO:0000155 Catalysis of the phosphorylation of a histidine residue in response to detection of an extracellular signal such as a chemical ligand or change in environment, to initiate a change in cell state or activity. The two-component sensor is a histidine kinase that autophosphorylates a histidine residue in its active site. The phosphate is then transferred to an aspartate residue in a downstream response regulator, to trigger a response.
GO:0007165 The cellular process in which a signal is conveyed to trigger a change in the activity or state of a cell. Signal transduction begins with reception of a signal (e.g. a ligand binding to a receptor or receptor activation by a stimulus such as light), or for signal transduction in the absence of ligand, signal-withdrawal or the activity of a constitutively active receptor. Signal transduction ends with regulation of a downstream cellular process, e.g. regulation of transcription or regulation of a metabolic process. Signal transduction covers signaling from receptors located on the surface of the cell and signaling via molecules located within the cell. For signaling between cells, signal transduction is restricted to events at and within the receiving cell.
GO:0000160 A conserved series of molecular signals found in prokaryotes and eukaryotes; involves autophosphorylation of a histidine kinase and the transfer of the phosphate group to an aspartate that then acts as a phospho-donor to response regulator proteins.
GO:0016310 The process of introducing a phosphate group into a molecule, usually with the formation of a phosphoric ester, a phosphoric anhydride or a phosphoric amide.

Sequence Features

Domain/signature hits from InterPro and related databases.

76 records

Show feature table

Start	End	DB	Term	Name
534	556	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
596	662	SMART	SM00388	HisKA_10
596	662	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
971	1074	Gene3D	G3DSA:1.20.120.160	HPT domain
971	1074	InterPro	IPR036641	HPT domain superfamily
254	960	PANTHER	PTHR43047	TWO-COMPONENT HISTIDINE PROTEIN KINASE
291	516	Gene3D	G3DSA:3.40.190.10	-
938	1046	SUPERFAMILY	SSF47226	Histidine-containing phosphotransfer domain, HPT domain
938	1046	InterPro	IPR036641	HPT domain superfamily
661	826	Gene3D	G3DSA:3.30.565.10	-
661	826	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
302	518	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
557	1080	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
843	959	SUPERFAMILY	SSF52172	CheY-like
843	959	InterPro	IPR011006	CheY-like superfamily
661	825	FunFam	G3DSA:3.30.565.10:FF:000010	Sensor histidine kinase RcsC
16	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
24	533	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
558	660	Gene3D	G3DSA:1.10.287.130	-
56	275	Pfam	PF00497	Bacterial extracellular solute-binding proteins, family 3
56	275	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
603	823	ProSiteProfiles	PS50109	Histidine kinase domain profile.
603	823	InterPro	IPR005467	Histidine kinase domain
652	821	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
652	821	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
846	955	CDD	cd17546	REC_hyHK_CKI1_RcsC-like
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
844	955	SMART	SM00448	REC_2
844	955	InterPro	IPR001789	Signal transduction response regulator, receiver domain
5	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
987	1044	CDD	cd00088	HPT
987	1044	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
846	953	Pfam	PF00072	Response regulator receiver domain
846	953	InterPro	IPR001789	Signal transduction response regulator, receiver domain
750	764	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
750	764	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
783	801	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
783	801	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
807	820	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
807	820	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
989	1058	Pfam	PF01627	Hpt domain
989	1058	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
386	479	Gene3D	G3DSA:3.40.190.10	-
142	236	Gene3D	G3DSA:3.40.190.10	-
596	662	Pfam	PF00512	His Kinase A (phospho-acceptor) domain
299	517	CDD	cd13707	PBP2_BvgS_D2
580	663	SUPERFAMILY	SSF47384	Homodimeric domain of signal transducing histidine kinase
580	663	InterPro	IPR036097	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain superfamily
709	823	SMART	SM00387	HKATPase_4
709	823	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
48	275	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
303	516	Pfam	PF00497	Bacterial extracellular solute-binding proteins, family 3
303	516	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
595	656	CDD	cd00082	HisKA
595	656	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
55	277	SMART	SM00062	AABind_6
55	277	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
301	520	SMART	SM00062	AABind_6
301	520	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
53	273	CDD	cd13705	PBP2_BvgS_D1
559	589	Coils	Coil	Coil
979	1078	SMART	SM00073	hpt_2
979	1078	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
710	821	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
710	821	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
983	1077	ProSiteProfiles	PS50894	Histidine-containing phosphotransfer (HPt) domain profile.
983	1077	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
714	821	CDD	cd16922	HATPase_EvgS-ArcB-TorS-like
845	959	ProSiteProfiles	PS50110	Response regulatory domain profile.
845	959	InterPro	IPR001789	Signal transduction response regulator, receiver domain
45	273	Gene3D	G3DSA:3.40.190.10	-
835	962	Gene3D	G3DSA:3.40.50.2300	-

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...

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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_A0A0H3H398	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3989	ColabFold	—	—	full sequence	—	Loaded

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

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
3				0.946
1				0.829

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	20.85	0.863
2	5.74	0.278
3	5.06	0.231
4	4.68	0.204
5	4.31	0.178

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
8				0.889

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	25.04	0.903
2	6.68	0.339
3	6.1	0.302
4	4.53	0.194
5	4.15	0.168

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.

54 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
ANP	6QRJ	Q9ABT2	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)…`
BEF	5N2N	O22267	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BTB	3IQT	P0AEC6	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
PG0	5UKV	P71815	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`

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).

No ChEMBL hits found through similar proteins.

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC12360002	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	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	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	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	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	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	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	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	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	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	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(=…`
ZINC13518964	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	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	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	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	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	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	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	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	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	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	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	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	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…`
ZINC4096224	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@@…`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC12503850	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)…`
ZINC141161066	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)…`
ZINC141163786	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)…`
ZINC4228246	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…`
ZINC105372833	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC1532902	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	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`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC105469665	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC219330894	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=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.