Protein profile

PA3271

two-component sensor

Genome: NC_002516.2

Gene: PA3271 Structure source: AlphaFold UniProt Q9HYX0

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Amino acids 1159

Annotations 12

Features 90

PDB binders 2

Druggability 0.756

Overview

Basic information about this protein and its source genome.

Accession: PA3271
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3271
Status: annotated
Amino acids: 1159
Structure source: AlphaFold

2.7.13.3

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0009927 Serves as a phospho-His intermediate enabling the transfer of phospho group between a hybrid kinase and a response regulator. 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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other. 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:1900376 Any process that modulates the frequency, rate or extent of secondary metabolite biosynthetic process.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

Selected Druggability evidence

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 0.756

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSLSIGLIAVVALVYMAILFAIAFYGDRRRTPLSPRLRAWVYSLSLAVYCTSWTFFGAVGQATDQLWSFLPIYLGPVLLMLFAPWVLQKMIMISKQENITSIADFIAARYGKSQALAVVVALICMVGVLPYIALQLKGIVLGVNLLIGSGADSTGTRAQDTALIVSLVLALFTIVFGTRSLDVTEHHRGMVLAIAFESLVKLTAFLAVGIFATFGLYDGFADLFSQARAAPQLADYWEETVHWPAMLLQTGVAMTAIMCLPRQFHVTVVENIEPRDLNLARWVFPIYLVLAALFVVPIALAGQLHLPAGVMPDSFVISLPLAEAHPALALLAFIGGASAATGMVIVASVALSTMVSNDMLLPWLLRRREKDTERPFEAFRHWLLTVRRVSIAVILLLAYVAYRLLGSSASLATIGQIAFAAIAQLGPAMIGALYWKQANRRGVFAGLAAGSLLWAYTLVLPVVAKGLGWPLERIPGLTWLASNPFGLPIEPLTQGVLISLVGNFALFGLVSVLSRTRVSEHWQASRFIGQEISQRQNSRFMLAVQVEDLLMLAARFVGEERARQSFIRFAYRQGKGFTPNQTANNEWIAHTERLLAGVLGASSARAVVKAAIEGREMQVEDVVRIADEASEVLQFNRALLQGAIENITQGISVVDQSLRLVAWNHRYLELFEYPDGLIYVGRPIADIIRYNADRGLCGPGDPDMHVAKRLYWMRQGTPHTSERLFPNGRVIELIGNPMPGGGFVMSFTDITAYREAEQGLKGANESLEQRVQERTQELSQLNQELSEAKSNAEAANQSKTRFLAAVSHDLMQPLNAARLFSAALAHQDALPGEVRDLVQHLDSSLRSAEDLITDLLDISRLESGRVSAERNPFPLNNLYDALGVEFKALAQEQGLHFRLRGSQLRVDSDIKLLRRILQNFLTNAFRYAKGHVLLGVRREDGYLRLEVWDQGPGIPPDKQKVIFEEFKRLDSHQTRAEKGLGLGLAIADRLCKVLGHPLEVRSWPGKGSVFSVRVPLARQAPPALANGHKAEPAQALNGAQVLCVDNEDSILAGMNSLLSRWGCQVWTARSREECATLLDSEMRPQLALIDYHLDDGETGTQLMAWLRTRLGEPVPGVVISADARPELVAEIHAAGLDYLSKPVKPAALRALLSRHLSLR

MSLSIGLIAVVALVYMAILFAIAFYGDRRRTPLSPRLRAWVYSLSLAVYCTSWTFFGAVGQATDQLWSFLPIYLGPVLLMLFAPWVLQKMIMISKQENITSIADFIAARYGKSQALAVVVALICMVGVLPYIALQLKGIVLGVNLLIGSGADSTGTRAQDTALIVSLVLALFTIVFGTRSLDVTEHHRGMVLAIAFESLVKLTAFLAVGIFATFGLYDGFADLFSQARAAPQLADYWEETVHWPAMLLQTGVAMTAIMCLPRQFHVTVVENIEPRDLNLARWVFPIYLVLAALFVVPIALAGQLHLPAGVMPDSFVISLPLAEAHPALALLAFIGGASAATGMVIVASVALSTMVSNDMLLPWLLRRREKDTERPFEAFRHWLLTVRRVSIAVILLLAYVAYRLLGSSASLATIGQIAFAAIAQLGPAMIGALYWKQANRRGVFAGLAAGSLLWAYTLVLPVVAKGLGWPLERIPGLTWLASNPFGLPIEPLTQGVLISLVGNFALFGLVSVLSRTRVSEHWQASRFIGQEISQRQNSRFMLAVQVEDLLMLAARFVGEERARQSFIRFAYRQGKGFTPNQTANNEWIAHTERLLAGVLGASSARAVVKAAIEGREMQVEDVVRIADEASEVLQFNRALLQGAIENITQGISVVDQSLRLVAWNHRYLELFEYPDGLIYVGRPIADIIRYNADRGLCGPGDPDMHVAKRLYWMRQGTPHTSERLFPNGRVIELIGNPMPGGGFVMSFTDITAYREAEQGLKGANESLEQRVQERTQELSQLNQELSEAKSNAEAANQSKTRFLAAVSHDLMQPLNAARLFSAALAHQDALPGEVRDLVQHLDSSLRSAEDLITDLLDISRLESGRVSAERNPFPLNNLYDALGVEFKALAQEQGLHFRLRGSQLRVDSDIKLLRRILQNFLTNAFRYAKGHVLLGVRREDGYLRLEVWDQGPGIPPDKQKVIFEEFKRLDSHQTRAEKGLGLGLAIADRLCKVLGHPLEVRSWPGKGSVFSVRVPLARQAPPALANGHKAEPAQALNGAQVLCVDNEDSILAGMNSLLSRWGCQVWTARSREECATLLDSEMRPQLALIDYHLDDGETGTQLMAWLRTRLGEPVPGVVISADARPELVAEIHAAGLDYLSKPVKPAALRALLSRHLSLR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

2.7.13.3

Gene Ontology (GO)

GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0009927 Serves as a phospho-His intermediate enabling the transfer of phospho group between a hybrid kinase and a response regulator.
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:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
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:1900376 Any process that modulates the frequency, rate or extent of secondary metabolite biosynthetic process.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor).
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.

90 records

Show feature table

Start	End	DB	Term	Name
873	1022	Gene3D	G3DSA:3.30.565.10	-
873	1022	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
626	758	Gene3D	G3DSA:3.30.450.20	PAS domain
442	464	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
644	758	Pfam	PF12860	PAS fold
39	61	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
61	65	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
161	178	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
362	381	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
514	1159	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
757	862	FunFam	G3DSA:1.10.287.130:FF:000063	Hybrid sensor histidine kinase/response regulator
279	301	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
414	435	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
65	87	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
762	862	Gene3D	G3DSA:1.10.287.130	-
241	260	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
626	756	FunFam	G3DSA:3.30.450.20:FF:000073	Putative Sensor histidine kinase
492	513	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
309	327	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
465	491	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
199	221	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	26	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1041	1151	Pfam	PF00072	Response regulator receiver domain
1041	1151	InterPro	IPR001789	Signal transduction response regulator, receiver domain
629	751	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
629	751	InterPro	IPR035965	PAS domain superfamily
218	240	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
442	464	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
161	178	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
66	87	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1040	1156	ProSiteProfiles	PS50110	Response regulatory domain profile.
1040	1156	InterPro	IPR001789	Signal transduction response regulator, receiver domain
190	217	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
47	464	ProSiteProfiles	PS50283	Sodium:solute symporter family profile.
47	464	InterPro	IPR001734	Sodium/solute symporter
854	1017	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
854	1017	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
28	38	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1042	1142	CDD	cd00156	REC
978	996	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
978	996	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
1002	1015	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
1002	1015	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
943	957	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
943	957	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
961	971	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
961	971	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
1	5	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
796	860	CDD	cd00082	HisKA
796	860	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
179	189	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
805	1018	ProSiteProfiles	PS50109	Histidine kinase domain profile.
805	1018	InterPro	IPR005467	Histidine kinase domain
88	114	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
908	1018	SMART	SM00387	HKATPase_4
908	1018	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
403	413	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
798	864	SMART	SM00388	HisKA_10
798	864	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
115	134	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
329	351	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
6	27	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
135	160	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
384	403	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
382	402	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
798	864	Pfam	PF00512	His Kinase A (phospho-acceptor) domain
866	1019	FunFam	G3DSA:3.30.565.10:FF:000049	Two-component sensor histidine kinase
241	261	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
909	1017	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
909	1017	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
1037	1157	SUPERFAMILY	SSF52172	CheY-like
1037	1157	InterPro	IPR011006	CheY-like superfamily
328	361	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1035	1159	Gene3D	G3DSA:3.40.50.2300	-
27	549	FunFam	G3DSA:1.20.1730.10:FF:000022	Sensor histidine kinase
413	435	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
781	865	SUPERFAMILY	SSF47384	Homodimeric domain of signal transducing histidine kinase
781	865	InterPro	IPR036097	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain superfamily
764	798	Coils	Coil	Coil
262	281	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
34	561	Gene3D	G3DSA:1.20.1730.10	Sodium/glucose cotransporter
34	561	InterPro	IPR038377	Sodium/glucose symporter superfamily
282	308	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
150	1156	PANTHER	PTHR43047	TWO-COMPONENT HISTIDINE PROTEIN KINASE
436	441	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1039	1152	SMART	SM00448	REC_2
1039	1152	InterPro	IPR001789	Signal transduction response regulator, receiver domain
115	134	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	511	CDD	cd10322	SLC5sbd
39	60	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

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Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3271	AlphaFold	—	—	full sequence	—	Viewing

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
4				0.756
1				0.692
5				0.348
2				0.206

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.

52 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	4BIW	P0AE82	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)…`
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`
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`
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)…`
ZINC3873852	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)…`
ZINC3873853	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.