Protein profile

VK055_2464

guanosine monophosphate reductase

Genome: KpATCC43816

Gene: guaC AIK81061.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRS0

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Amino acids 347

Annotations 5

Features 18

PDB binders 13

Druggability 0.659

Overview

Basic information about this protein and its source genome.

Accession: VK055_2464
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: guaC AIK81061.1
Status: annotated
Amino acids: 347
Structure source: AlphaFold + ColabFold

GO:0003920 Catalysis of the reaction: IMP + NADP+ + NH4 = GMP + 2 H+ + NADPH. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:1902560 An oxidoreductase complex which is capable of GMP reductase activity. It catalyses the irreversible reaction: GMP + 2 H+ + NADPH => IMP + NADP+ + NH4. GO:0009117 The chemical reactions and pathways involving a nucleotide, a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic nucleotides (nucleoside cyclic phosphates).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 87.5
Human E-value: 2.28e-18
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 42.009
Localization: Cytoplasmic
ColabFold pLDDT: 95.28

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 0.659

Structure A0A0H3GRS0

Pocket Pocket 13

P2Rank 0.952

Structure A0A0H3GRS0

Pocket Pocket 1

ColabFold model

FPocket 0.603 · Pocket 9

P2Rank 0.953 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 170 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0003920 Catalysis of the reaction: IMP + NADP+ + NH4 = GMP + 2 H+ + NADPH.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:1902560 An oxidoreductase complex which is capable of GMP reductase activity. It catalyses the irreversible reaction: GMP + 2 H+ + NADPH => IMP + NADP+ + NH4.
GO:0009117 The chemical reactions and pathways involving a nucleotide, a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the glycose moiety; may be mono-, di- or triphosphate; this definition includes cyclic nucleotides (nucleoside cyclic phosphates).

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	345	Hamap	MF_00596	GMP reductase [guaC].
1	345	InterPro	IPR005993	GMP reductase
6	336	SUPERFAMILY	SSF51412	Inosine monophosphate dehydrogenase (IMPDH)
9	336	CDD	cd00381	IMPDH
9	336	InterPro	IPR001093	IMP dehydrogenase/GMP reductase
1	345	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	345	InterPro	IPR013785	Aldolase-type TIM barrel
1	345	FunFam	G3DSA:3.20.20.70:FF:000012	GMP reductase
9	338	Pfam	PF00478	IMP dehydrogenase / GMP reductase domain
9	338	InterPro	IPR001093	IMP dehydrogenase/GMP reductase
2	344	NCBIfam	TIGR01305	GMP reductase
2	344	InterPro	IPR005993	GMP reductase
176	188	ProSitePatterns	PS00487	IMP dehydrogenase / GMP reductase signature.
176	188	InterPro	IPR015875	IMP dehydrogenase / GMP reductase, conserved site
1	347	PIRSF	PIRSF000235	GMP_reductase
1	347	InterPro	IPR005993	GMP reductase
2	345	PANTHER	PTHR43170	GMP REDUCTASE
7	344	SMART	SM01240	IMPDH_2

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_A0A0H3GRS0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2464	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
13				0.659
11				0.382

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	26.45	0.914
2	3.36	0.119
3	2.0	0.043
4	1.43	0.019
5	0.93	0.004

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
9				0.603
10				0.47

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	27.78	0.922
2	2.04	0.045
3	1.91	0.039
4	1.66	0.028
5	1.53	0.023

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.

79 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
2EY	4MYA	A0A6L8P2U9	366.8 Da LogP 3.90 TPSA 72.8	✓ Ro5	✓ Clean	`C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3ccc…`
2F1	4MZ1	Q0P9J4	373.3 Da LogP 5.54 TPSA 41.1	1 viol.	✓ Clean	`CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br`
2F2	4MZ8	Q0P9J4	46.1 Da LogP 0.26 TPSA 9.2	✓ Ro5	✓ Clean	`COC`
5GP	2A1Y	Q81JJ9	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
8L1	5UUV	A0A6L8P2U9	496.9 Da LogP 6.74 TPSA 86.6	1 viol.	✓ Clean	`C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3…`
8L4	5UUZ	A0A6L8P2U9	346.8 Da LogP 3.70 TPSA 97.2	✓ Ro5	✓ Clean	`[H]/N=C(/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Cl)\…`
8LA	5URS	A0A6L8P2U9	477.0 Da LogP 3.25 TPSA 120.3	✓ Ro5	✓ Clean	`CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)O[C@@H…`
C91	4MZ8	Q0P9J4	378.4 Da LogP 4.89 TPSA 59.8	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3c5ccccn5`
IMP	4MY1	A0A6L8P2U9	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
JQS	6MGU	A0A6L8P2U9	366.2 Da LogP -2.07 TPSA 209.9	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
MLI	4MY9	A0A6L8P2U9	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
TAR	3TSD	A0A6L8P2U9	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=O)O)O`
XMP	5UPX	Q926Y9	365.2 Da LogP -3.44 TPSA 201.2	1 viol.	✓ Clean	`c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=…`

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
2F0	A0A6L8P2U9	8.82	388.9 Da LogP 3.69 TPSA 116.8	✓ Ro5	✓ Clean	`C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(…`
CHEMBL2178644	A0A6L8P2U9	8.70	413.8 Da LogP 5.61 TPSA 73.7	1 viol.	✓ Clean	`C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F…`
P68	A0A6L8P2U9	8.64	390.3 Da LogP 4.70 TPSA 73.7	✓ Ro5	✓ Clean	`C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br`
Q67	A0A6L8P2U9	8.30	427.3 Da LogP 5.64 TPSA 80.1	1 viol.	✓ Clean	`C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc…`
CHEMBL2178652	A0A6L8P2U9	8.10	396.8 Da LogP 6.45 TPSA 41.1	1 viol.	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)…`
CHEMBL2348627	A0A6L8P2U9	8.00	428.3 Da LogP 5.60 TPSA 77.2	1 viol.	✓ Clean	`C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3…`
CHEMBL2348796	A0A6L8P2U9	8.00	428.3 Da LogP 5.60 TPSA 77.2	1 viol.	✓ Clean	`C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3…`
CHEMBL3329564	A0A6L8P2U9	7.85	438.8 Da LogP 4.86 TPSA 120.4	✓ Ro5	✓ Clean	`CC(Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3…`
Q21	A0A6L8P2U9	7.77	409.4 Da LogP 5.45 TPSA 77.3	1 viol.	✓ Clean	`C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc…`
2YA	A0A6L8P2U9	7.42	366.8 Da LogP 3.85 TPSA 66.9	✓ Ro5	Alert	`C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc…`
CHEMBL3329561	A0A6L8P2U9	7.02	380.3 Da LogP 5.25 TPSA 73.7	1 viol.	✓ Clean	`C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(Cl)c2)…`
CHEMBL3329563	A0A6L8P2U9	7.00	472.0 Da LogP 3.98 TPSA 97.3	✓ Ro5	✓ Clean	`C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(=O)N…`
CHEMBL557281	A0A6L8P2U9	6.92	353.8 Da LogP 5.54 TPSA 38.3	1 viol.	✓ Clean	`CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1`
CHEMBL564117	A0A6L8P2U9	6.80	351.8 Da LogP 5.29 TPSA 38.3	1 viol.	✓ Clean	`O=C(Nc1ccc(Cl)cc1)C(Oc1cccc2ccccc12)C1CC1`
CHEMBL2348631	A0A6L8P2U9	6.52	430.3 Da LogP 5.05 TPSA 80.3	1 viol.	✓ Clean	`C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(NC(=O)c2ccn…`
CHEMBL2348634	A0A6L8P2U9	6.05	343.4 Da LogP 4.63 TPSA 68.0	✓ Ro5	✓ Clean	`C[C@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1`

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
ZINC14951284	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1532551	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC16969369	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC4228242	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC43020550	1.000	366.8 Da LogP 3.85 TPSA 66.9	✓ Ro5	Alert	`C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl…`
ZINC4353761	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC8614392	1.000	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC106686432	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP…`
ZINC12958393	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O…`
ZINC35024781	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024785	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC35024786	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)…`
ZINC4261903	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC80601236	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…`
ZINC95921560	0.849	428.2 Da LogP -2.03 TPSA 226.5	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…`
ZINC1178445	0.837	351.5 Da LogP 4.73 TPSA 70.2	✓ Ro5	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(NC(C)=O)cc2)c1`
ZINC454732	0.800	336.4 Da LogP 4.98 TPSA 58.2	✓ Ro5	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)=O)cc2)c1`
ZINC77319466	0.792	364.3 Da LogP -0.78 TPSA 163.0	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[…`
ZINC4724858	0.783	312.4 Da LogP 4.92 TPSA 41.1	✓ Ro5	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(F)cc2)c1`
ZINC28539620	0.780	328.4 Da LogP 3.74 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccccc1`
ZINC286872	0.766	337.4 Da LogP 3.88 TPSA 84.2	✓ Ro5	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(N)=O)cc2)c1`
ZINC28539779	0.759	342.4 Da LogP 4.05 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1cccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)c1`
ZINC73310355	0.755	362.8 Da LogP 4.39 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)cc1`
ZINC225456440	0.750	282.3 Da LogP -1.61 TPSA 122.5	✓ Ro5	✓ Clean	`COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[…`
ZINC230149202	0.750	282.3 Da LogP -1.61 TPSA 122.5	✓ Ro5	✓ Clean	`COC[C@@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)…`
ZINC266599	0.750	324.4 Da LogP 4.79 TPSA 50.4	✓ Ro5	✓ Clean	`C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1`
ZINC23144110	0.745	362.8 Da LogP 4.39 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1cccc(Cl)c1`
ZINC46084891	0.740	329.4 Da LogP 3.13 TPSA 72.7	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccccn1`
ZINC12501413	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1532555	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC17484666	0.732	384.5 Da LogP 4.95 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1`
ZINC2159505	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869963	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC9334496	0.732	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC23144100	0.727	370.4 Da LogP 3.94 TPSA 76.9	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1`
ZINC4531685	0.727	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)…`
ZINC4531686	0.727	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)(…`
ZINC4531687	0.727	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)…`
ZINC33979258	0.714	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC33979259	0.714	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC78920152	0.714	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC8614391	0.709	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC8614393	0.709	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC23144061	0.707	412.4 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)…`
ZINC28539789	0.707	396.4 Da LogP 4.76 TPSA 59.8	✓ Ro5	✓ Clean	`O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1cccc(C(F)(F)F)…`
ZINC8652273	0.706	268.2 Da LogP -2.27 TPSA 133.5	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[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.