Protein profile

PA4280

biotin--protein ligase

Genome: NC_002516.2

Gene: PA4280 birA Structure source: AlphaFold UniProt Q9HWC0

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Amino acids 312

Annotations 7

Features 24

PDB binders 13

Druggability 0.633

Overview

Basic information about this protein and its source genome.

Accession: PA4280
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4280 birA
Status: annotated
Amino acids: 312
Structure source: AlphaFold

6.3.4.15

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004077 Catalysis of the reaction: ATP + biotin + L-lysyl-[protein] = AMP + diphosphate + H+ + N(6)-biotinyl-L-lysyl-[protein]. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0036211 The covalent alteration of one or more amino acids occurring in proteins, peptides and nascent polypeptides (co-translational, post-translational modifications). Includes the modification of charged tRNAs that are destined to occur in a protein (pre-translation modification).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.852
Human E-value: 7.11e-08
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

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 0.633

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

6.3.4.15

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004077 Catalysis of the reaction: ATP + biotin + L-lysyl-[protein] = AMP + diphosphate + H+ + N(6)-biotinyl-L-lysyl-[protein].
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0036211 The covalent alteration of one or more amino acids occurring in proteins, peptides and nascent polypeptides (co-translational, post-translational modifications). Includes the modification of charged tRNAs that are destined to occur in a protein (pre-translation modification).

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
1	59	Gene3D	G3DSA:1.10.10.10	-
1	59	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
64	246	ProSiteProfiles	PS51733	Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL) catalytic domain profile.
64	246	InterPro	IPR004143	Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL), catalytic domain
71	260	SUPERFAMILY	SSF55681	Class II aaRS and biotin synthetases
71	260	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
77	244	CDD	cd16442	BPL
77	244	InterPro	IPR004408	Biotin--acetyl-CoA-carboxylase ligase
80	201	Pfam	PF03099	Biotin/lipoate A/B protein ligase family
80	201	InterPro	IPR004143	Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL), catalytic domain
263	309	SUPERFAMILY	SSF50037	C-terminal domain of transcriptional repressors
263	309	InterPro	IPR008988	Transcriptional repressor, C-terminal
2	54	Pfam	PF08279	HTH domain
2	54	InterPro	IPR013196	Helix-turn-helix, type 11
65	261	Gene3D	G3DSA:3.30.930.10	Bira Bifunctional Protein; Domain 2
65	261	InterPro	IPR045864	Class II Aminoacyl-tRNA synthetase/Biotinyl protein ligase (BPL) and lipoyl protein ligase (LPL)
3	55	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
3	55	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
1	309	Hamap	MF_00978	Bifunctional ligase/repressor BirA [birA].
1	309	InterPro	IPR030855	Bifunctional ligase/repressor BirA
263	312	Gene3D	G3DSA:2.30.30.100	-
73	308	NCBIfam	TIGR00121	biotin--[acetyl-CoA-carboxylase] ligase
73	308	InterPro	IPR004408	Biotin--acetyl-CoA-carboxylase ligase
6	304	PANTHER	PTHR12835	BIOTIN PROTEIN LIGASE

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

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 PA4280	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				0.633

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.

78 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
44J	4XTU	I6YFP0	569.7 Da LogP -1.63 TPSA 226.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@@H]([C@@H]3…`
44K	4XTV	I6YFP0	537.7 Da LogP 0.43 TPSA 186.0	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](C3)CNS(=O)(=O)N…`
44L	4XTY	I6YFP0	573.6 Da LogP -1.32 TPSA 215.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
44M	4XTW	I6YFP0	596.7 Da LogP -0.98 TPSA 264.2	3 viol.	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
44N	4XU0	I6YFP0	586.7 Da LogP -1.48 TPSA 232.9	3 viol.	✓ Clean	`C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COS(=…`
44O	4XU1	I6YFP0	555.6 Da LogP -1.00 TPSA 204.5	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3CNC[C@H](O3)COS(=O)(=O)…`
44Q	4XU2	I6YFP0	555.6 Da LogP -1.27 TPSA 215.5	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CNS(=O…`
44R	4XU3	I6YFP0	513.6 Da LogP -0.94 TPSA 195.2	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)COCCNS(=O)(=O)NC(=O)CCCC[C@H]…`
590	4XTX	I6YFP0	597.6 Da LogP -0.55 TPSA 261.4	2 viol.	Alert	`c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COS(=…`
594	4XTZ	I6YFP0	574.6 Da LogP -0.89 TPSA 212.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)C…`
BQX	6NDL	Q2G258	526.6 Da LogP -0.34 TPSA 198.1	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCC[C@H…`
BT5	4OP0	I6YFP0	573.5 Da LogP -0.59 TPSA 233.3	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
N3G	6ORU	A0A3A5LBF0	511.6 Da LogP -0.13 TPSA 186.0	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCC[C@H]…`

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
CHEMBL4299213	I6YFP0	10.57	697.8 Da LogP 0.37 TPSA 267.5	3 viol.	Alert	`CCN(CC)CC.[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CNS(=…`
CHEMBL4299217	I6YFP0	9.81	675.8 Da LogP 0.46 TPSA 215.9	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=…`
CHEMBL4299216	I6YFP0	9.50	614.8 Da LogP 0.41 TPSA 198.5	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCC…`
CHEMBL4299219	I6YFP0	9.49	656.8 Da LogP 0.35 TPSA 207.7	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CNC[C@@H](COS(=O)…`
CHEMBL4299221	I6YFP0	9.27	638.9 Da LogP 1.77 TPSA 189.3	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CNS(=O)(…`
CHEMBL4299220	I6YFP0	9.23	656.8 Da LogP 0.08 TPSA 218.7	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL4299214	I6YFP0	9.21	674.8 Da LogP 0.03 TPSA 218.7	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL4299212	I6YFP0	9.20	671.9 Da LogP -0.98 TPSA 244.7	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=…`
CHEMBL4299210	I6YFP0	9.12	670.9 Da LogP -0.28 TPSA 229.7	3 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[C@H](CNS(=O)(=…`
CHEMBL4299218	I6YFP0	9.11	687.8 Da LogP -0.13 TPSA 236.1	3 viol.	✓ Clean	`CCN(CC)CC.C[C@@]1(O)[C@H](O)[C@@H](COS(=O)(=O)N…`
BS5	I6YFP0	9.06	571.6 Da LogP -2.30 TPSA 235.7	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL4299211	I6YFP0	9.03	697.8 Da LogP 0.37 TPSA 267.5	3 viol.	Alert	`CCN(CC)CC.[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CNS(…`
CHEMBL4299215	I6YFP0	8.67	636.8 Da LogP 1.55 TPSA 189.3	2 viol.	✓ Clean	`CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CNS(=O)…`
BTX	A0A0E7NXW5	7.52	559.5 Da LogP -0.11 TPSA 216.2	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL3701289	A0A0E7NXW5	6.18	470.6 Da LogP 1.75 TPSA 141.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(…`

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
ZINC13518964	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.595	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	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.595	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	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.595	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	0.595	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	0.595	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC12360002	0.584	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	0.584	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	0.584	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	0.584	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	0.584	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	0.584	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	0.584	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.584	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	0.584	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.584	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	0.584	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC12503850	0.570	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	0.570	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	0.570	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	0.570	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC4096224	0.566	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC31475423	0.556	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC31516918	0.554	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC105372833	0.553	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	0.553	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	0.553	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.553	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC59207431	0.549	416.3 Da LogP -1.52 TPSA 178.3	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)N2CCOC…`
ZINC105469665	0.544	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	0.544	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	0.544	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	0.544	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	0.544	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	0.544	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	0.544	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3871401	0.538	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.538	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.538	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.538	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.538	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC4228234	0.532	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC79671663	0.532	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.