Protein profile

PA4112

sensor/response regulator hybrid protein

Genome: NC_002516.2

Gene: PA4112 Structure source: AlphaFold UniProt Q9HWR8

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Amino acids 1417

Annotations 10

Features 132

PDB binders 8

Druggability 0.9

Overview

Basic information about this protein and its source genome.

Accession: PA4112
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4112
Status: annotated
Amino acids: 1417
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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme 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:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. 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: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.

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 0.9

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNVQQSKFRLSRWAGATLALGLLLSGLGAWGLALVNEQQARMALEREAELLAEAVTRRVELYQYGLRGVRGALLTAGEVHIDRELFRRYSLTRDIDREFPGARGFGFIRRVAAADEAGFLRQARADGQPEFRIQQLTPHDGERYVIQYIEPVARNGQALGLDIASEANRREAARAALETGQVRLTGPITLVQASGLRQQSFLILMPIYRSGITPPPGPQRELEGFGWSYAPLLTGEVLAGLPIDNAAIHLELSDVTGDGAAVPFFVNGAAAPAQRLFGHMLRREIYGRHWQMAFSALPLFVQRLHQPSPRILFLAGSLVSLLLAALVNASALGRLRRRREAATQARLAAIVGNSADGIIGVGLDGVISDWNRGAEALFGYREEQAVGRRVVDLLVPPSKENEELDILARIARKEQVVSFDTVRRHQDGHLLDVAVTVSPILGPDGGVVGASKTVRDISAKKAAEARIRELNTGLEHQIAERTAELRRLNVLLGSVLQAASEVSIITLDRDGIISGFNLGAERMLGYRADEVVGKASPTLLHSERELLARGQELGEEGFRVLVARAEQEGAETREWTYLRKDGSPLSVTLSVTVLRDEAGAINGYLGIAVDVTEWRNAEREMAAARDQLQMAADVARLGIWRWNLADDSLQWNERMCEMYGQPLALRDGGLVYEHWRSRLHPEDLERTEASLRAAVEGRGNYDVIFRVVLPDGGIRFIQAGAQVERDADGNPLQVTGINIDITSDQQLQARLREAKEQADAASAAKSSFLANMSHEIRTPMNAVLGMLQLARQTDLNERQRDYLDKASSAATSLLGLLNDILDYSKIEAGKLVLEMLPFELEPLMQDLAVVLSGNQGDKDVEVIFDIDPELPSAVVGDRLRLQQILINLAGNALKFTARGHVLVSLRRLAHDAHLVRLRVLVADTGIGISAEQQQRIFEGFTQAEASTSRRFGGTGLGLFICKRLVDLMGGELRVESAPGSGSRFWFDLDLDVAHDQPLRAACPGAGEPLRLLVADDNLVAGELLERTVGALGWRADCVGSGSEAVARVQAAMAEGRRYDVVLMDWRMPDLDGLSAAQLIRQLQGDLPPPMVIMITAYGREVLADARDHSAPPFVDFLTKPVTPKQLADSVLHALHGEQGAPANPPPRPVERTQRLRGVRLLVVEDNALNRQVAAELLSSEGARVALADGGLAGVQQVLEASVPFDAVLMDMQMPDIDGLEATRRIRADGRFAGLPILAMTANASLADREACLAAGMNDHVAKPIDKERLVLCLLGHLGRSGARGAPATAADAGELVEARGDIVGRFGGSLELIVQVLRRFVPDMQDLFAQLERQLGEGDVQGSAATLHTIKGSASTVGASALAGRASELEQALRRADPLRGMEILAGIRLDELRTLCDACLLRLQAMFGDVQAESAS

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 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:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme 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:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
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: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:0005515 Binding to a protein.
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.

132 records

Show feature table

Start	End	DB	Term	Name
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
638	741	CDD	cd00130	PAS
638	741	InterPro	IPR000014	PAS domain
744	764	Coils	Coil	Coil
13	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
334	488	Gene3D	G3DSA:3.30.450.20	PAS domain
1010	1134	ProSiteProfiles	PS50110	Response regulatory domain profile.
1010	1134	InterPro	IPR001789	Signal transduction response regulator, receiver domain
952	970	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
952	970	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
935	945	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
935	945	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
917	931	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
917	931	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
976	989	PRINTS	PR00344	Bacterial sensor protein C-terminal signature
976	989	InterPro	IPR004358	Signal transduction histidine kinase-related protein, C-terminal
77	267	SMART	SM01079	CHASE_2
77	267	InterPro	IPR006189	CHASE domain
1003	1096	PANTHER	PTHR45339	HYBRID SIGNAL TRANSDUCTION HISTIDINE KINASE J
571	623	ProSiteProfiles	PS50113	PAC domain profile.
571	623	InterPro	IPR000700	PAS-associated, C-terminal
626	696	SMART	SM00091	pas_2
626	696	InterPro	IPR000014	PAS domain
491	559	SMART	SM00091	pas_2
491	559	InterPro	IPR000014	PAS domain
345	411	SMART	SM00091	pas_2
345	411	InterPro	IPR000014	PAS domain
881	990	CDD	cd16922	HATPase_EvgS-ArcB-TorS-like
1256	1378	SUPERFAMILY	SSF47226	Histidine-containing phosphotransfer domain, HPT domain
1256	1378	InterPro	IPR036641	HPT domain superfamily
699	743	Gene3D	G3DSA:2.10.70.100	-
1161	1270	Pfam	PF00072	Response regulator receiver domain
1161	1270	InterPro	IPR001789	Signal transduction response regulator, receiver domain
1012	1129	Pfam	PF00072	Response regulator receiver domain
1012	1129	InterPro	IPR001789	Signal transduction response regulator, receiver domain
415	469	ProSiteProfiles	PS50113	PAC domain profile.
415	469	InterPro	IPR000700	PAS-associated, C-terminal
1306	1408	SMART	SM00073	hpt_2
1306	1408	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
751	830	FunFam	G3DSA:1.10.287.130:FF:000002	Two-component osmosensing histidine kinase
344	450	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
344	450	InterPro	IPR035965	PAS domain superfamily
1160	1273	CDD	cd17546	REC_hyHK_CKI1_RcsC-like
828	996	Gene3D	G3DSA:3.30.565.10	-
828	996	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
346	457	Pfam	PF00989	PAS fold
346	457	InterPro	IPR013767	PAS fold
25	29	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
491	624	Gene3D	G3DSA:3.30.450.20	PAS domain
701	753	ProSiteProfiles	PS50113	PAC domain profile.
701	753	InterPro	IPR000700	PAS-associated, C-terminal
699	745	FunFam	G3DSA:2.10.70.100:FF:000001	Sensory transduction histidine kinase
30	310	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
748	830	SUPERFAMILY	SSF47384	Homodimeric domain of signal transducing histidine kinase
748	830	InterPro	IPR036097	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain superfamily
354	457	CDD	cd00130	PAS
354	457	InterPro	IPR000014	PAS domain
1158	1283	Gene3D	G3DSA:3.40.50.2300	-
460	480	Coils	Coil	Coil
80	264	Pfam	PF03924	CHASE domain
80	264	InterPro	IPR006189	CHASE domain
828	994	FunFam	G3DSA:3.30.565.10:FF:000010	Sensor histidine kinase RcsC
1301	1403	Gene3D	G3DSA:1.20.120.160	HPT domain
1301	1403	InterPro	IPR036641	HPT domain superfamily
343	414	ProSiteProfiles	PS50112	PAS repeat profile.
343	414	InterPro	IPR000014	PAS domain
495	543	ProSiteProfiles	PS50112	PAS repeat profile.
495	543	InterPro	IPR000014	PAS domain
1	29	Phobius	SIGNAL_PEPTIDE	Signal peptide region
77	293	ProSiteProfiles	PS50839	CHASE domain profile.
77	293	InterPro	IPR006189	CHASE domain
1315	1405	CDD	cd00088	HPT
1315	1405	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
311	329	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	54	Coils	Coil	Coil
771	825	CDD	cd00082	HisKA
771	825	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
764	829	SMART	SM00388	HisKA_10
764	829	InterPro	IPR003661	Signal transduction histidine kinase, dimerisation/phosphoacceptor domain
876	991	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
876	991	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
1011	1130	CDD	cd17546	REC_hyHK_CKI1_RcsC-like
504	621	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
504	621	InterPro	IPR035965	PAS domain superfamily
702	744	SMART	SM00086	pac_2
702	744	InterPro	IPR001610	PAC motif
418	460	SMART	SM00086	pac_2
418	460	InterPro	IPR001610	PAC motif
572	614	SMART	SM00086	pac_2
572	614	InterPro	IPR001610	PAC motif
1315	1397	Pfam	PF01627	Hpt domain
1315	1397	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
876	992	SMART	SM00387	HKATPase_4
876	992	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
744	827	Gene3D	G3DSA:1.10.287.130	-
764	829	Pfam	PF00512	His Kinase A (phospho-acceptor) domain
1155	1279	SUPERFAMILY	SSF52172	CheY-like
1155	1279	InterPro	IPR011006	CheY-like superfamily
503	613	Pfam	PF13426	PAS domain
503	613	InterPro	IPR000014	PAS domain
771	992	ProSiteProfiles	PS50109	Histidine kinase domain profile.
771	992	InterPro	IPR005467	Histidine kinase domain
611	742	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
611	742	InterPro	IPR035965	PAS domain superfamily
504	611	CDD	cd00130	PAS
504	611	InterPro	IPR000014	PAS domain
500	620	NCBIfam	TIGR00229	PAS domain S-box protein
500	620	InterPro	IPR000014	PAS domain
637	751	NCBIfam	TIGR00229	PAS domain S-box protein
637	751	InterPro	IPR000014	PAS domain
343	466	NCBIfam	TIGR00229	PAS domain S-box protein
343	466	InterPro	IPR000014	PAS domain
1158	1273	SMART	SM00448	REC_2
1158	1273	InterPro	IPR001789	Signal transduction response regulator, receiver domain
1009	1130	SMART	SM00448	REC_2
1009	1130	InterPro	IPR001789	Signal transduction response regulator, receiver domain
649	738	Pfam	PF08447	PAS fold
649	738	InterPro	IPR013655	PAS fold-3
81	295	Gene3D	G3DSA:3.30.450.350	CHASE domain
81	295	InterPro	IPR042240	CHASE domain superfamily
1009	1157	Gene3D	G3DSA:3.40.50.2300	-
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1159	1277	ProSiteProfiles	PS50110	Response regulatory domain profile.
1159	1277	InterPro	IPR001789	Signal transduction response regulator, receiver domain
1007	1135	SUPERFAMILY	SSF52172	CheY-like
1007	1135	InterPro	IPR011006	CheY-like superfamily
330	1417	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1309	1411	ProSiteProfiles	PS50894	Histidine-containing phosphotransfer (HPt) domain profile.
1309	1411	InterPro	IPR008207	Signal transduction histidine kinase, phosphotransfer (Hpt) domain
818	988	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
818	988	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
625	697	Gene3D	G3DSA:3.30.450.20	PAS domain

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4112	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
1				0.417

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.

61 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)…`
BTB	3IQT	P0AEC6	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
EMU	3T4K	Q9C5U0	225.3 Da LogP 1.96 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CNc2c3c([nH]cn3)ncn2`
H35	3T4S	Q9C5U0	215.2 Da LogP 1.56 TPSA 79.6	✓ Ro5	✓ Clean	`c1cc(oc1)CNc2c3c(nc[nH]3)ncn2`
MLI	3T4J	Q9C5U0	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PG5	3EEH	Q5UZS4	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
WA2	3T4O	Q9C5U0	221.3 Da LogP 0.78 TPSA 86.7	✓ Ro5	✓ Clean	`C[C@H](CCNc1c2c(nc[nH]2)ncn1)CO`
ZIP	3T4J	Q9C5U0	203.2 Da LogP 1.73 TPSA 66.5	✓ Ro5	✓ Clean	`CC(=CCNc1c2c([nH]cn2)ncn1)C`

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
WA1	Q9C5U0	6.00	220.3 Da LogP 2.18 TPSA 66.9	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2cnns2`
CHEMBL476449	Q9C5U0	—	241.3 Da LogP 1.67 TPSA 86.7	✓ Ro5	✓ Clean	`Oc1cccc(CNc2ncnc3nc[nH]c23)c1`
ZEA	Q9C5U0	—	219.2 Da LogP 0.70 TPSA 86.7	✓ Ro5	✓ Clean	`C/C(=C\CNc1c2c([nH]cn2)ncn1)/CO`

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
ZINC13523718	1.000	219.2 Da LogP 0.70 TPSA 86.7	✓ Ro5	✓ Clean	`C/C(=C/CNc1ncnc2[nH]cnc12)CO`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1692489	1.000	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC4492895	1.000	219.2 Da LogP 0.70 TPSA 86.7	✓ Ro5	✓ Clean	`C/C(=C\CNc1ncnc2[nH]cnc12)CO`
ZINC4530388	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC73715	1.000	220.3 Da LogP 2.18 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cnns1`
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(=…`
ZINC32351	0.769	203.2 Da LogP 1.73 TPSA 66.5	✓ Ro5	✓ Clean	`CC(C)=CCNc1ncnc2[nH]cnc12`
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…`
ZINC34764844	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
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@@…`
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)…`
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…`
ZINC13527614	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)…`
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.