Protein profile

VK055_5102

lipid A export permease/ATP-binding protein MsbA

Genome: KpATCC43816

Gene: iroC AIK83628.1 Structure source: AlphaFold + ColabFold UniProt A4GZE9

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Amino acids 1195

Annotations 8

Features 78

PDB binders 6

Druggability 0.934

Overview

Basic information about this protein and its source genome.

Accession: VK055_5102
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: iroC AIK83628.1
Status: annotated
Amino acids: 1195
Structure source: AlphaFold + ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane. GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 46.667
Human E-value: 1.44e-13
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 45.238
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.99

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 0.934

Structure A4GZE9

Pocket Pocket 83

P2Rank 0.888

Structure A4GZE9

Pocket Pocket 1

ColabFold model

FPocket 0.689 · Pocket 82

P2Rank 0.889 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 7 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

MCWERKKLSIIVVVASVSTILLAALTPLLTRQAVNDALAGNPARLPWLACGLLLIAFFDFIGNYVRRGYAGELSLWVQHTLRGRAFDSIQKLDGAGQDALRTGQVISRTNSDLQQVHTLLQMCPVPLAVFTYYIAGIAVMLWMSPDMTLIVVCVLACLAITALRARRRVFAQTGLASDRLANLTEHMREVLAQISVVKSCVAELRETRWLDRQSRQIVRVRIGAAISQAIPGATMLALPVLGQIVLLCYGGWSIMHGRINLGTFVAFASFLAMLTGPTRVLASFLVIAQRTQASVERVFALIDTRSQMEDGTEVVNGQVVGLELENMSFDYRGGRRILSDVSFSLHAGETVAVVGASGSGKSTLLMLLARFYDPSAGDIWLNTSAGRQNLRALRLEALRRRIGVVFEDAFLFAGTVAENIAYGHPQATADDIHRAATAAGASDFINALPKGFDTWLTERGTNLSGGQRQRIALARALITAPEVLILDDTTSAVDAGTEAEINTALSRYADEEHMLLVIARRRSTLQLASRIVVLDKGRVVDTGTQAELEARCPAFRALMTGDGDFLAPSHSEYNELWPTGPATQDYAPETGDKGFVARMTRVPENAVRQALAGKGRKVTSLLKPVAWMFVIAALLIALDSAAGVGVLILLQRGIDSGVAAGDMSTIGLCVLLALCLVAVSWCCYSLQTVFAARAAESVQHTVRVRTFGHMLRLGLPWHEKHVDSRLTRMTVDVDSLARFLQNGLAGAATSLVTMFAIAATMFWLDPLLALTALSAVPLVALATWIYRRLSSPAYAQARLEIGKVNSTLQEKVSGLRVVQSHGQQEQEAARLRALSDRFRATRVRAQKYLAVYFPFLTFCTEASYAAVLLVGASRVAEGEMTAGVMAAFYLLLGQFYGPVQQLSGIVDAWQQATASGKHIDELLATEGTENVTPSSAPPATGALHLDDVTFSYPDSSEPALNKLTLTIPEGTVVAVVGRSGAGKSTLIKLIAGLYSPTYGSISIGDLTIDDASLADYRLQIGMVDQDVALFSSDIAENIRYSRPSSTNDDVEIASLRAGLYETVRNLPQGFRTPVNNGGADLPAGQRQLIALARAQLANAHILLLDEATSRLDRASEERLMSSLIDVAHARKHSALIVAHRLTTAQRCELIAVLDKGQLTEYGTHEQLLAAGGLYNQLWHDSVGSTVLHRQHDIAG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
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:0015421 Catalysis of the reaction: ATP + H2O + oligopeptide(out) = ADP + phosphate + oligopeptide(in).

Sequence Features

Domain/signature hits from InterPro and related databases.

78 records

Show feature table

Start	End	DB	Term	Name
625	651	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
663	685	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
49	551	PANTHER	PTHR24221	ATP-BINDING CASSETTE SUB-FAMILY B
49	551	InterPro	IPR039421	Type 1 protein exporter
630	899	Pfam	PF00664	ABC transporter transmembrane region
630	899	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
10	277	Pfam	PF00664	ABC transporter transmembrane region
10	277	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
26	44	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
7	25	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
224	246	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
630	911	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
630	911	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
943	1180	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
943	1180	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
316	564	FunFam	G3DSA:3.40.50.300:FF:000299	ABC transporter ATP-binding protein/permease
264	287	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
663	684	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	33	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
119	141	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
652	662	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
848	870	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
849	872	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	263	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
229	252	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	228	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
629	919	CDD	cd18546	ABC_6TM_Rv0194_D2_like
66	117	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
969	1151	SMART	SM00382	AAA_5
969	1151	InterPro	IPR003593	AAA+ ATPase domain
347	564	SMART	SM00382	AAA_5
347	564	InterPro	IPR003593	AAA+ ATPase domain
935	1189	Gene3D	G3DSA:3.40.50.300	-
935	1189	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
463	477	ProSitePatterns	PS00211	ABC transporters family signature.
463	477	InterPro	IPR017871	ABC transporter-like, conserved site
960	1109	Pfam	PF00005	ABC transporter
960	1109	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
142	146	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
45	65	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
612	926	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
612	926	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
937	1179	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
937	1179	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
322	561	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
322	561	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
43	65	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
338	491	Pfam	PF00005	ABC transporter
338	491	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
318	559	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
318	559	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
261	283	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
288	624	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
118	141	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
626	648	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
769	786	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
744	763	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
147	165	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	28	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
146	163	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
616	933	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
616	933	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
941	1183	FunFam	G3DSA:3.40.50.300:FF:000836	ABC transporter B family member 25
787	848	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
767	786	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
685	743	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
1	314	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
1	314	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
764	768	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
317	564	Gene3D	G3DSA:3.40.50.300	-
317	564	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
10	290	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
10	290	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
873	1195	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
735	757	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	303	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
3	303	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily

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_A4GZE9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_5102	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
83				0.934
54				0.631

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	18.52	0.824
2	11.38	0.608
3	7.96	0.423
4	3.25	0.113
5	3.07	0.102

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
82				0.689
90				0.67
93				0.29
22				0.244

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	17.61	0.805
2	7.85	0.416
3	3.15	0.107
4	3.07	0.102
5	3.03	0.1

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.

59 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
0JZ	3G60	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@@H]1c2nc(c[se]2)C(=O)N[C@@H](c3nc(c[se]…`
2J8	3G61	P21447	687.4 Da LogP 1.74 TPSA 126.0	1 viol.	✓ Clean	`CC(C)[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)…`
4C8	4XWK	P21447	564.7 Da LogP 7.29 TPSA 9.2	2 viol.	✓ Clean	`c1cc(c(cc1Br)Br)Oc2c(cc(cc2Br)Br)Br`
AGS	6QUZ	Q9WYC4	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	2ONJ	Q99T13	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)…`
CLR	6S7P	P21439-2	386.7 Da LogP 7.39 TPSA 20.2	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`

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
CHEMBL490985	P08183	6.77	453.4 Da LogP -0.46 TPSA 179.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(…`
A	P08183	—	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL1551724	P08183	—	258.2 Da LogP -2.82 TPSA 156.9	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c…`

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
ZINC3860156	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
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](…`
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@@…`
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…`
ZINC248380422	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C…`
ZINC253611286	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)…`
ZINC253611289	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C…`
ZINC2563573	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C…`
ZINC2564677	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)…`
ZINC36323242	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)…`
ZINC6030248	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC…`
ZINC6037028	0.717	318.5 Da LogP 4.31 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C…`
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…`
ZINC3873854	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…`
ZINC253595414	0.679	334.5 Da LogP 3.28 TPSA 60.7	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[…`

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.