Protein profile

KP13_04428

Adenosine deaminase

Genome: KpKP13

Gene: add AHE44301.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GP55

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Amino acids 333

Annotations 11

Features 15

PDB binders 12

Druggability 0.869

Overview

Basic information about this protein and its source genome.

Accession: KP13_04428
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: add AHE44301.1
Status: annotated
Amino acids: 333
Structure source: AlphaFold + ColabFold

3.5.4.4

GO:0019239 Catalysis of the removal of an amino group from a substrate, producing a substituted or nonsubstituted ammonia (NH4+/NH2R). GO:0004000 Catalysis of the reaction: adenosine + H2O = inosine + NH4+. GO:0009168 The chemical reactions and pathways resulting in the formation of purine ribonucleoside monophosphate, a compound consisting of a purine base linked to a ribose sugar esterified with phosphate on 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:0046936 Catalysis of the reaction: 2'-deoxyadenosine + H+ + H2O = 2'-deoxyinosine + NH4+. GO:0008270 Binding to a zinc ion (Zn).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 43.86
Human E-value: 5.36e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.96

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 0.869

Structure A0A0H3GP55

Pocket Pocket 2

P2Rank 0.811

Structure A0A0H3GP55

Pocket Pocket 1

ColabFold model

FPocket 0.777 · Pocket 1

P2Rank 0.864 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 124 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 10 GO

Enzyme Commission (EC)

3.5.4.4

Gene Ontology (GO)

GO:0019239 Catalysis of the removal of an amino group from a substrate, producing a substituted or nonsubstituted ammonia (NH4+/NH2R).
GO:0004000 Catalysis of the reaction: adenosine + H2O = inosine + NH4+.
GO:0009168 The chemical reactions and pathways resulting in the formation of purine ribonucleoside monophosphate, a compound consisting of a purine base linked to a ribose sugar esterified with phosphate on 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:0046936 Catalysis of the reaction: 2'-deoxyadenosine + H+ + H2O = 2'-deoxyinosine + NH4+.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006154 The chemical reactions and pathways resulting in the breakdown of adenosine, adenine riboside, a ribonucleoside found widely distributed in cells of every type as the free nucleoside and in combination in nucleic acids and various nucleoside coenzymes.
GO:0043103 Any process that generates hypoxanthine, 6-hydroxy purine, from derivatives of it without de novo synthesis.
GO:0046103 The chemical reactions and pathways resulting in the formation of inosine, hypoxanthine riboside, a nucleoside found free but not in combination in nucleic acids except in the anticodons of some tRNAs.
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.

15 records

Show feature table

Start	End	DB	Term	Name
5	326	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
5	326	InterPro	IPR032466	Metal-dependent hydrolase
6	330	CDD	cd01320	ADA
6	330	InterPro	IPR006330	Adenosine/adenine deaminase
4	331	PANTHER	PTHR11409	ADENOSINE DEAMINASE
4	331	InterPro	IPR006330	Adenosine/adenine deaminase
7	332	Pfam	PF00962	Adenosine deaminase
7	332	InterPro	IPR001365	Adenosine deaminase domain
6	330	NCBIfam	TIGR01430	adenosine deaminase
1	331	Hamap	MF_00540	Adenosine deaminase [add].
1	331	InterPro	IPR028893	Adenosine deaminase
2	332	Gene3D	G3DSA:3.20.20.140	-
1	333	FunFam	G3DSA:3.20.20.140:FF:000009	Adenosine deaminase
274	280	ProSitePatterns	PS00485	Adenosine and AMP deaminase signature.
274	280	InterPro	IPR006650	Adenosine/AMP deaminase active site

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_A0A0H3GP55	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04428	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
2				0.869

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				14.02	0.708

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				0.777

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				16.75	0.786

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.

162 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
3D1	3IAR	P00813	251.2 Da LogP -0.95 TPSA 119.3	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N`
9DI	3KM8	P03958	267.2 Da LogP -1.59 TPSA 131.5	✓ Ro5	✓ Clean	`c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C…`
ADE	3RYS	A1R3U3	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
CXS	6N91	Q9KNI7	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
DCF	1A4L	P03958	268.3 Da LogP -1.18 TPSA 112.1	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CNC[C@H]…`
FR2	1NDW	P56658	259.3 Da LogP 1.15 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[C@H](CO)n2cc(nc2)C(=O)N`
FR3	1NDY	P56658	309.4 Da LogP 2.30 TPSA 81.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CC[C@H](CO)n3cc(nc3)C(=O)N`
FRK	1WXY	P56658	382.5 Da LogP 5.41 TPSA 82.5	1 viol.	✓ Clean	`CCCCCC(=O)Nc1nc(c(s1)c2ccc(cc2)O)c3ccc(cc3)O`
FRL	1WXZ	P56658	424.9 Da LogP 4.00 TPSA 107.2	✓ Ro5	✓ Clean	`C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc…`
HPR	1UIO	P03958	270.2 Da LogP -2.19 TPSA 131.2	✓ Ro5	✓ Clean	`c1nc2c(c(n1)O)NCN2[C@H]3[C@@H]([C@@H]([C@H](O3)…`
PRH	1A4M	P03958	271.3 Da LogP -2.83 TPSA 133.6	✓ Ro5	✓ Clean	`c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)…`
PUR	1FKW	P03958	253.2 Da LogP -2.14 TPSA 114.8	✓ Ro5	✓ Clean	`c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([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
CHEMBL1651377	P00813	11.00	282.3 Da LogP -1.73 TPSA 132.7	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CN=C[C@@H]3O)[C@H](O)…`
CHEMBL284483	P56658	11.00	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
CHEMBL604966	P00813	11.00	283.3 Da LogP -0.98 TPSA 120.3	✓ Ro5	✓ Clean	`OC[C@@H]1OC(n2cnc3c2N=CCC[C@H]3O)[C@@H](O)[C@H]…`
CHEMBL1651379	P56658	10.28	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1`
CHEMBL363042	P56658	9.89	275.4 Da LogP 3.55 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL190239	P56658	9.55	291.4 Da LogP 2.52 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5864154	P00813	9.40	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2cccc(C3(O)CCC3)n2)c…`
CHEMBL190495	P56658	9.33	289.4 Da LogP 3.94 TPSA 69.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCn1cc2c(N)ncnc2n1`
CHEMBL5818178	P00813	9.30	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL42063	P56658	9.29	325.4 Da LogP 2.66 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccccc1CCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL4202457	P56658	9.22	376.3 Da LogP 2.73 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc21`
CHEMBL5755688	P00813	9.22	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL6005828	P00813	9.22	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCCc2ccccc2)c2ccccc2)c2n…`
CHEMBL5813207	P00813	9.15	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c2n…`
CHEMBL6000417	P00813	9.15	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n2…`
CHEMBL295003	P56658	9.12	325.4 Da LogP 2.74 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL295417	P56658	9.05	311.4 Da LogP 2.35 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL5868228	P00813	9.05	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6059148	P00813	9.05	535.6 Da LogP 2.99 TPSA 162.3	2 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C3(O)CCC3)n2)c2cccc…`
CHEMBL6063238	P00813	9.05	508.5 Da LogP 3.62 TPSA 138.4	1 viol.	✓ Clean	`CCOc1ccccc1CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(…`
CHEMBL43742	P56658	9.02	339.4 Da LogP 3.13 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21`
CHEMBL1181766	P56658	9.00	263.3 Da LogP 1.74 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCCC(O)Cn1cc2c(N)ncnc2n1`
CHEMBL5805964	P00813	9.00	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ccc(C(F)(F)F)cn1)(c1ccccc1)n1ncc…`
CHEMBL5911082	P00813	9.00	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-…`
EH9	P00813	9.00	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N`
CHEMBL418074	P56658	8.99	311.4 Da LogP 2.27 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1`
CHEMBL4210264	P56658	8.96	365.4 Da LogP 2.98 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)…`
CHEMBL5879972	P00813	8.96	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1ncccc1C(F)(F)F)(c1ccccc1)n1ncc2c…`
CHEMBL5785869	P00813	8.92	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5884259	P00813	8.92	530.6 Da LogP 2.90 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@](C)(O)CC1)n1nc…`
CHEMBL50378	P56658	8.89	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL5983193	P00813	8.89	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc…`
CHEMBL6004227	P00813	8.89	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(C(F)(F)F)cc2)c2ccccc…`
CHEMBL5780320	P00813	8.85	532.5 Da LogP 4.24 TPSA 129.2	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc…`
CHEMBL5956235	P00813	8.85	464.5 Da LogP 3.22 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2)c2ccccc2)c2nc(-c3…`
CHEMBL5783482	P00813	8.82	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2F)c2ccccc2)c2nc(-c…`
CHEMBL5972430	P00813	8.82	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4c…`
CHEMBL4207346	P56658	8.80	315.4 Da LogP 2.10 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(F)c1)n1cnc2c(N)ncnc21`
CHEMBL5759921	P00813	8.80	494.5 Da LogP 3.23 TPSA 138.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5997347	P00813	8.80	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2…`
CHEMBL5809185	P00813	8.77	504.5 Da LogP 0.97 TPSA 167.8	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1…`
CHEMBL5895135	P00813	8.77	514.6 Da LogP 3.14 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)NCCC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL4204605	P56658	8.74	408.5 Da LogP 2.64 TPSA 119.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)NC2CCCC2)c1)n1cnc…`
CHEMBL4216271	P56658	8.74	368.4 Da LogP 1.66 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N(C)C)c1)n1cnc2c(…`
CHEMBL5998906	P00813	8.74	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCCC[C@@H]1O)(c1ccccc1)n1ncc2c1…`
CHEMBL4206823	P56658	8.72	303.4 Da LogP 2.69 TPSA 89.8	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCC1CCCCC1)n1cnc2c(N)ncnc21`
CHEMBL4208941	P56658	8.72	375.4 Da LogP 2.42 TPSA 115.6	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2cnccn2)c1)n1cnc2c(N…`
CHEMBL5785714	P00813	8.72	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)C(C)(c1ccccc1)n1ncc2c1nc(N)n1n…`
CHEMBL5788860	P00813	8.72	478.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4…`
CHEMBL5894696	P00813	8.72	516.6 Da LogP 2.51 TPSA 158.6	2 viol.	✓ Clean	`COc1ccccc1C(C)(C(=O)N[C@H]1CC[C@@H](O)CC1)n1ncc…`
CHEMBL5767359	P00813	8.70	528.6 Da LogP 3.07 TPSA 155.5	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@@H](NC(=O)[C@@](C)(c2ccccc2)n…`
CHEMBL5941353	P00813	8.70	548.5 Da LogP 4.12 TPSA 138.4	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccccc2OC(F)(F)F)c2ccccc2…`
CHEMBL5958825	P00813	8.70	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211702	P56658	8.68	331.4 Da LogP 2.59 TPSA 89.8	✓ Ro5	✓ Clean	`CCc1ccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)s1`
CHEMBL5863520	P00813	8.68	547.5 Da LogP 3.81 TPSA 142.1	1 viol.	✓ Clean	`C[C@](C(=O)NCc1cccc(C(F)(F)F)n1)(c1ccccc1)n1ncc…`
CHEMBL4203116	P56658	8.66	394.5 Da LogP 2.20 TPSA 110.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(=O)N2CCCC2)c1)n1cnc2…`
CHEMBL4214254	P56658	8.66	355.4 Da LogP 1.75 TPSA 116.1	✓ Ro5	✓ Clean	`COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5787523	P00813	8.66	486.5 Da LogP 2.50 TPSA 149.4	✓ Ro5	✓ Clean	`C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)…`
CHEMBL6039461	P00813	8.66	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)[C@H](c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco…`
CHEMBL6051107	P00813	8.66	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1cccc(F)n1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL4204068	P56658	8.64	374.4 Da LogP 3.03 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2ccccn2)c1)n1cnc2c(N…`
CHEMBL5814876	P00813	8.64	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`C[C@](C(=O)N[C@H]1CC[C@@](C)(O)CC1)(c1ccccc1)n1…`
CHEMBL6029118	P00813	8.64	474.5 Da LogP 0.96 TPSA 158.6	1 viol.	✓ Clean	`C[C@](C(=O)NCC1(O)COC1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL5795227	P00813	8.62	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5974781	P00813	8.62	479.5 Da LogP 2.79 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccccn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
CHEMBL5968574	P00813	8.60	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL4209345	P56658	8.59	380.5 Da LogP 3.09 TPSA 102.7	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(-c2nccs2)c1)n1cnc2c(N)…`
CHEMBL5961666	P00813	8.59	482.5 Da LogP 3.36 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCc2ccc(F)cc2)c2ccccc2)c2nc(…`
CHEMBL4216791	P56658	8.57	354.4 Da LogP 1.32 TPSA 119.0	✓ Ro5	✓ Clean	`CNC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc3…`
CHEMBL5955399	P00813	8.57	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NC[C@@H]1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n…`
CHEMBL4211824	P56658	8.54	340.4 Da LogP 1.06 TPSA 132.9	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(C(N)=O)c1)n1cnc2c(N)nc…`
CHEMBL5851835	P00813	8.54	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)n…`
CHEMBL6013260	P00813	8.54	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)N[C@@H]1CCC[C@@H]1O)(c1ccccc1)n1ncc2c1n…`
CHEMBL5793666	P00813	8.52	478.5 Da LogP 3.26 TPSA 129.2	✓ Ro5	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCCc2ccccc2)c2ccccc2)c2nc(-c…`
CHEMBL6024815	P00813	8.52	493.5 Da LogP 3.10 TPSA 142.1	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(…`
CHEMBL5764390	P00813	8.49	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`C[C@](C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL5866515	P00813	8.49	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ncccc1F)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5828556	P00813	8.48	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccnc1CNC(=O)[C@@](C)(c1ccccc1)n1ncc2c1nc(N…`
CHEMBL6020132	P00813	8.48	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL5810714	P00813	8.47	497.5 Da LogP 2.93 TPSA 142.1	✓ Ro5	✓ Clean	`CC(C(=O)NCc1ccc(F)cn1)(c1ccccc1)n1ncc2c1nc(N)n1…`
FR6	P03958	8.44	323.4 Da LogP 2.69 TPSA 81.1	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](CCc1cccc2c1cccc2)n3cc(nc3)C(=O)N…`
CHEMBL5915858	P00813	8.43	472.5 Da LogP 2.37 TPSA 138.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1CCCO1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL81390	P56658	8.43	275.4 Da LogP 2.08 TPSA 89.8	✓ Ro5	✓ Clean	`CCC/C=C\C[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
CHEMBL127469	P56658	8.42	293.4 Da LogP 2.26 TPSA 107.5	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c(N)ncnc21`
CHEMBL5781383	P00813	8.42	447.5 Da LogP 2.01 TPSA 150.2	✓ Ro5	✓ Clean	`COC(=O)C1(n2ncc3c(NNC(=O)c4ccco4)nc(N)nc32)CCCc…`
CHEMBL5851174	P00813	8.42	388.4 Da LogP 1.65 TPSA 129.2	✓ Ro5	✓ Clean	`CNC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc…`
CHEMBL5851497	P00813	8.42	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2[C@H](C(=O)NCC2(O)COC2)c2ccccc2)c2n…`
CHEMBL6030281	P00813	8.42	472.5 Da LogP 2.11 TPSA 149.4	✓ Ro5	✓ Clean	`CC(C(=O)NCC1(O)CCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc…`
CHEMBL5793140	P00813	8.41	500.6 Da LogP 2.89 TPSA 149.4	1 viol.	✓ Clean	`CC1(O)CCC(NC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL5878173	P00813	8.41	522.5 Da LogP 3.12 TPSA 147.6	2 viol.	✓ Clean	`CC(C(=O)NCc1ccc2c(c1)OCO2)(c1ccccc1)n1ncc2c1nc(…`
CHEMBL5996832	P00813	8.39	470.5 Da LogP 3.53 TPSA 129.2	✓ Ro5	✓ Clean	`CC(C(=O)NC1CCCCC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-…`
CHEMBL6036466	P00813	8.39	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1cccc(CNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc…`
CHEMBL6043910	P00813	8.37	488.5 Da LogP 1.27 TPSA 158.6	1 viol.	✓ Clean	`Cc1ccccc1C(C)(C(=O)NCC1(O)COC1)n1ncc2c1nc(N)n1n…`
CHEMBL5934409	P00813	8.35	460.5 Da LogP 0.78 TPSA 158.6	1 viol.	✓ Clean	`Nc1nc2c(cnn2C(C(=O)NCC2(O)COC2)c2ccccc2)c2nc(-c…`
CHEMBL5961183	P00813	8.35	374.4 Da LogP 1.39 TPSA 143.1	✓ Ro5	✓ Clean	`NC(=O)C(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21`
CHEMBL4218202	P56658	8.34	327.4 Da LogP 1.46 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](CCc1cccc(CO)c1)n1cnc2c(N)ncnc21`
CHEMBL5843755	P00813	8.34	509.5 Da LogP 2.80 TPSA 151.3	2 viol.	✓ Clean	`COc1ccnc(CNC(=O)[C@@](C)(c2ccccc2)n2ncc3c2nc(N)…`
CHEMBL322906	P56658	8.33	294.4 Da LogP 2.86 TPSA 77.0	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](O)CF)n1cnc2c(N)nccc21`
CHEMBL340297	P00813	8.31	481.0 Da LogP 4.30 TPSA 95.3	✓ Ro5	✓ Clean	`Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccc…`
CHEMBL6001262	P00813	8.31	492.5 Da LogP 1.10 TPSA 158.6	1 viol.	✓ Clean	`CC(C(=O)NCC1(O)COC1)(c1ccccc1F)n1ncc2c1nc(N)n1n…`

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
ZINC1558334	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614354	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614355	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21`
ZINC1614356	1.000	277.4 Da LogP 2.30 TPSA 89.8	✓ Ro5	✓ Clean	`CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc21`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC2382314577	1.000	361.4 Da LogP -0.65 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)…`
ZINC36272175	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC3814313	1.000	266.3 Da LogP -1.38 TPSA 126.7	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4095697	1.000	284.3 Da LogP -2.21 TPSA 132.4	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C…`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC12358753	0.850	268.2 Da LogP -1.86 TPSA 133.8	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@@H](O)[C@@H…`
ZINC725327041	0.822	268.2 Da LogP -0.40 TPSA 106.4	✓ Ro5	✓ Clean	`Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC29565558	0.762	284.3 Da LogP -1.27 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O`
ZINC1081236	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]…`
ZINC12958419	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC12958425	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@H…`
ZINC13547961	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC16889920	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@H]…`
ZINC2047403	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2149654	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@H…`
ZINC2169830	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC241780	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3201876	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3898168	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H…`
ZINC3898169	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@…`
ZINC3898170	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@@…`
ZINC3898171	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC3978047	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4743784	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@H…`
ZINC4743786	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@H](O)[C@@…`
ZINC4743789	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@@…`
ZINC4743790	0.744	331.1 Da LogP -0.80 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Br)ncnc32)[C@@H](O)[C@…`
ZINC4758489	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H]…`
ZINC4758491	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@H](O)[C@@H…`
ZINC4758492	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@H…`
ZINC4758493	0.744	378.1 Da LogP -0.96 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(I)ncnc32)[C@@H](O)[C@@…`
ZINC6069213	0.744	266.3 Da LogP -1.25 TPSA 113.5	✓ Ro5	✓ Clean	`Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC72232916	0.744	286.7 Da LogP -0.91 TPSA 113.5	✓ Ro5	✓ Clean	`OC[C@@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@@H](O)[C@…`
ZINC8580514	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	0.744	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.