Protein profile

KP13_31494

Bifunctional purine biosynthesis protein purH

Genome: KpKP13

Gene: AHE46915.1 purH Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ24

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Amino acids 529

Annotations 6

Features 30

PDB binders 12

Druggability 0.709

Overview

Basic information about this protein and its source genome.

Accession: KP13_31494
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46915.1 purH
Status: annotated
Amino acids: 529
Structure source: AlphaFold + ColabFold

GO:0004643 Catalysis of the reaction: 10-formyltetrahydrofolate + 5'-phosphoribosyl-5-amino-4-imidazolecarboxamide = tetrahydrofolate + 5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide. GO:0003937 Catalysis of the reaction: IMP + H2O = 5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide. 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:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 60.0
Human E-value: 1.95e-22
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.652
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.14

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 0.709

Structure A0A0H3GQ24

Pocket Pocket 34

P2Rank 0.528

Structure A0A0H3GQ24

Pocket Pocket 1

ColabFold model

FPocket 0.448 · Pocket 27

P2Rank 0.497 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 629 / 4744 genomes with a hit

Normalized 0.133

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0004643 Catalysis of the reaction: 10-formyltetrahydrofolate + 5'-phosphoribosyl-5-amino-4-imidazolecarboxamide = tetrahydrofolate + 5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide.
GO:0003937 Catalysis of the reaction: IMP + H2O = 5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide.
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:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
218	372	Gene3D	G3DSA:3.40.140.20	-
218	372	InterPro	IPR024051	AICAR transformylase, duplicated domain superfamily
395	529	FunFam	G3DSA:3.40.140.20:FF:000001	Bifunctional purine biosynthesis protein PurH
1	197	Gene3D	G3DSA:3.40.50.1380	-
1	197	InterPro	IPR036914	Methylglyoxal synthase-like domain superfamily
394	529	Gene3D	G3DSA:3.40.140.20	-
394	529	InterPro	IPR024051	AICAR transformylase, duplicated domain superfamily
137	461	SMART	SM00798	aicarft_impchas
137	461	InterPro	IPR002695	Bifunctional purine biosynthesis protein PurH-like
221	529	SUPERFAMILY	SSF53927	Cytidine deaminase-like
221	529	InterPro	IPR016193	Cytidine deaminase-like
19	132	SMART	SM00851	MGS_2a
19	132	InterPro	IPR011607	Methylglyoxal synthase-like domain
7	197	SUPERFAMILY	SSF52335	Methylglyoxal synthase-like
7	197	InterPro	IPR036914	Methylglyoxal synthase-like domain superfamily
19	132	Pfam	PF02142	MGS-like domain
1	529	PIRSF	PIRSF000414	PurH
1	529	InterPro	IPR002695	Bifunctional purine biosynthesis protein PurH-like
8	194	CDD	cd01421	IMPCH
7	529	PANTHER	PTHR11692	BIFUNCTIONAL PURINE BIOSYNTHESIS PROTEIN PURH
7	529	InterPro	IPR002695	Bifunctional purine biosynthesis protein PurH-like
8	529	NCBIfam	TIGR00355	bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase
8	529	InterPro	IPR002695	Bifunctional purine biosynthesis protein PurH-like
1	148	ProSiteProfiles	PS51855	MGS-like domain profile.
1	148	InterPro	IPR011607	Methylglyoxal synthase-like domain
218	372	FunFam	G3DSA:3.40.140.20:FF:000002	Bifunctional purine biosynthesis protein PurH
1	199	FunFam	G3DSA:3.40.50.1380:FF:000001	Bifunctional purine biosynthesis protein PurH
137	459	Pfam	PF01808	AICARFT/IMPCHase bienzyme
137	459	InterPro	IPR002695	Bifunctional purine biosynthesis protein PurH-like
7	529	Hamap	MF_00139	Bifunctional purine biosynthesis protein PurH [purH].

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_A0A0H3GQ24	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31494	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
34				0.709

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	6.11	0.303
2	2.41	0.065
3	2.29	0.058
4	1.84	0.036
5	1.34	0.015

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
27				0.448
1				0.256

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	5.75	0.279
2	3.12	0.105
3	3.02	0.099
4	1.96	0.041
5	1.28	0.013

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.

97 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
13A	2B1G	P31335	320.3 Da LogP -3.11 TPSA 163.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS…`
203	2IU0	P31335	188.2 Da LogP -1.19 TPSA 103.9	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)NS(=O)(=O)NC2=O`
326	1THZ	P31335	496.5 Da LogP 2.80 TPSA 208.8	✓ Ro5	Alert	`Cc1cc(ccc1n2c(c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=…`
354	1P4R	P31939	493.5 Da LogP 1.95 TPSA 231.4	2 viol.	✓ Clean	`c1cc(ccc1C(N[C@@H](CCC(=O)O)C(=O)O)O)NS(c2ccc3c…`
5GP	1G8M	P31335	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…`
8UM	5UY8	P31939	461.5 Da LogP 3.81 TPSA 108.1	✓ Ro5	✓ Clean	`CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc…`
93A	2B1I	P31335	400.3 Da LogP -2.99 TPSA 209.5	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
AMZ	4A1O	P9WHM7	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
BTB	4EHI	Q9PNY2	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
JLN	4A1O	P9WHM7	367.2 Da LogP -2.12 TPSA 200.7	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
MS1	1OZ0	P31335	815.6 Da LogP -1.78 TPSA 386.0	3 viol.	Alert	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(Cc2ccc3…`
XMP	1P4R	P31939	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
CHEMBL4100363	P31939	8.40	461.5 Da LogP 3.81 TPSA 108.1	✓ Ro5	✓ Clean	`CCC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3…`
BW2	P31939	8.22	489.5 Da LogP 0.35 TPSA 221.6	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)…`
8US	P31939	8.12	409.5 Da LogP 2.10 TPSA 102.5	✓ Ro5	✓ Clean	`c1cc(sc1N2CC[C@H](C2)O)S(=O)(=O)Nc3cc4c(cc3F)C=…`
CHEMBL4081385	P31939	8.11	427.5 Da LogP 2.05 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)…`
CHEMBL4168306	P31939	8.10	489.5 Da LogP 0.35 TPSA 221.6	1 viol.	✓ Clean	`Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O…`
CHEMBL4083899	P31939	8.00	447.5 Da LogP 3.42 TPSA 108.1	✓ Ro5	✓ Clean	`CC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F…`
CHEMBL4091668	P31939	7.92	445.4 Da LogP 2.35 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](O)…`
CHEMBL4070790	P31939	7.89	445.4 Da LogP 2.35 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@H](O)C…`
CHEMBL4076500	P31939	7.89	423.5 Da LogP 2.49 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)CC4)…`
CHEMBL4074469	P31939	7.85	409.5 Da LogP 2.10 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@H](O)…`
CHEMBL4099409	P31939	7.77	427.5 Da LogP 2.05 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4C[C@@H](F)…`
CHEMBL4079085	P31939	7.75	423.5 Da LogP 2.49 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@H](O…`
CHEMBL608337	P31939	7.70	817.7 Da LogP -3.00 TPSA 381.2	3 viol.	Alert	`NC(=O)c1ncn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
CHEMBL4101204	P31939	7.58	423.5 Da LogP 2.49 TPSA 102.5	✓ Ro5	✓ Clean	`O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@@H](…`
CHEMBL4075503	P31939	7.21	417.4 Da LogP 2.88 TPSA 111.9	✓ Ro5	✓ Clean	`O=c1ccc(-c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F…`
FAI	P31939	6.40	366.2 Da LogP -2.72 TPSA 206.5	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
CHEMBL13659	P31939	6.16	432.4 Da LogP 0.44 TPSA 213.8	1 viol.	✓ Clean	`Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL4084757	P31939	6.14	343.3 Da LogP 2.34 TPSA 102.8	✓ Ro5	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cc3c(=O)[nH]ccc3cc2F)cc1`
LYA	P31939	6.06	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
MTX	P31939	6.06	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
CHEMBL5427804	P31939	6.03	479.5 Da LogP 1.58 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
83A	P31939	—	442.4 Da LogP 0.54 TPSA 203.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCc2cc3c…`
CHEMBL3104645	P31939	—	455.5 Da LogP 1.45 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL3409334	P31939	—	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL3409335	P31939	—	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL4162649	P31939	—	450.5 Da LogP -0.51 TPSA 220.4	1 viol.	✓ Clean	`Nc1nc2[nH]c(CC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL4170578	P31939	—	456.4 Da LogP 0.06 TPSA 220.4	1 viol.	✓ Clean	`Nc1nc2[nH]c(CC(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)…`
CHEMBL4177183	P31939	—	394.3 Da LogP -2.07 TPSA 220.4	1 viol.	✓ Clean	`Nc1nc2[nH]c(CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL4444011	P31939	—	484.5 Da LogP 0.48 TPSA 211.6	1 viol.	✓ Clean	`CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O…`
CHEMBL4447805	P31939	—	443.4 Da LogP 0.50 TPSA 200.5	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4467936	P31939	—	459.5 Da LogP 1.22 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4471269	P31939	—	470.4 Da LogP 0.09 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
CHEMBL4553188	P31939	—	538.4 Da LogP 1.02 TPSA 211.6	2 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H…`
CHEMBL4790375	P31939	—	464.5 Da LogP 1.85 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
V97	P31939	—	478.6 Da LogP 2.24 TPSA 175.5	✓ Ro5	✓ Clean	`c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](…`

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
ZINC103317774	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC12501010	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC22048479	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC3869390	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869391	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC3869392	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869393	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC4096500	1.000	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC4261853	1.000	496.5 Da LogP 2.80 TPSA 208.8	✓ Ro5	Alert	`Cc1cc(S(=O)(=O)O)ccc1-n1nc(C)c(/N=N/c2cc(S(=O)(…`
ZINC8626527	0.860	431.4 Da LogP 1.17 TPSA 187.8	1 viol.	✓ Clean	`Cc1nc(N)nc(O)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=O)O)…`
ZINC8626528	0.860	431.4 Da LogP 1.17 TPSA 187.8	1 viol.	✓ Clean	`Cc1nc(N)nc(O)c1CCCNc1ccc(C(=O)N[C@H](CCC(=O)O)C…`
ZINC4096530	0.833	366.2 Da LogP -2.72 TPSA 206.5	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC4096533	0.833	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC8616328	0.817	493.5 Da LogP 2.52 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
ZINC8616329	0.817	493.5 Da LogP 2.52 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O…`
ZINC88466335	0.725	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC4096553	0.702	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C…`
ZINC1772598309	0.701	409.5 Da LogP 2.51 TPSA 102.8	✓ Ro5	✓ Clean	`O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2CC[C@@H](O)…`
ZINC11616871	0.688	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)…`
ZINC11616872	0.688	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…`
ZINC13547762	0.688	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)c1N`
ZINC198950922	0.688	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…`
ZINC3798074	0.688	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…`
ZINC44184441	0.688	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…`
ZINC4877289	0.688	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…`
ZINC4877291	0.688	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)…`
ZINC4877292	0.688	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)…`
ZINC4877294	0.688	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…`
ZINC669678934	0.688	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)c1N`
ZINC404265	0.683	325.3 Da LogP 0.92 TPSA 144.1	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1`
ZINC8618932	0.683	432.4 Da LogP 0.73 TPSA 199.8	1 viol.	✓ Clean	`Nc1ncc(NCCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC8627228	0.683	432.4 Da LogP 0.73 TPSA 199.8	1 viol.	✓ Clean	`Nc1ncc(NCCCNc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c…`
ZINC8642279	0.683	432.4 Da LogP 0.03 TPSA 213.5	1 viol.	✓ Clean	`Nc1nc(=O)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC22012024	0.672	298.3 Da LogP 1.32 TPSA 124.9	✓ Ro5	✓ Clean	`Nc1nc(=O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1`
ZINC8626489	0.667	455.4 Da LogP 0.41 TPSA 213.5	1 viol.	✓ Clean	`Nc1nc(O)c2nc(CCNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC29321721	0.662	454.4 Da LogP 1.01 TPSA 200.6	1 viol.	✓ Clean	`Nc1nc(O)c2nc(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC12402859	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12501004	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC1562441	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC22066422	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC22066425	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC5372441	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC5372445	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC5372450	0.654	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC5809524	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525	0.654	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC1720422	0.651	339.4 Da LogP 1.01 TPSA 133.1	✓ Ro5	✓ Clean	`COC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1`
ZINC4280971	0.649	402.4 Da LogP 3.25 TPSA 154.4	✓ Ro5	Alert	`Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccccc1…`
ZINC1708333	0.642	447.5 Da LogP 2.12 TPSA 170.4	1 viol.	✓ Clean	`Cc1[nH]c(N)nc(=S)c1CCCNc1ccc(C(=O)N[C@@H](CCC(=…`

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.