Protein profile

KP13_00081

Acetolactate synthase isozyme 1 large subunit

Genome: KpKP13

Gene: AHE42006.1 ilvB Structure source: AlphaFold + ColabFold UniProt A0A0H3GXN5

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Amino acids 552

Annotations 10

Features 27

PDB binders 22

Druggability 0.998

Overview

Basic information about this protein and its source genome.

Accession: KP13_00081
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42006.1 ilvB
Status: annotated
Amino acids: 552
Structure source: AlphaFold + ColabFold

2.2.1.6

GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate. GO:0000287 Binding to a magnesium (Mg) ion. 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:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0009082 The chemical reactions and pathways resulting in the formation of amino acids containing a branched carbon skeleton, comprising isoleucine, leucine and valine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.286
Human E-value: 3.06e-12
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 45.614
DEG E-value: 6.81e-168
Localization: Cytoplasmic
ColabFold pLDDT: 96.99

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 0.998

Structure A0A0H3GXN5

Pocket Pocket 5

P2Rank 0.939

Structure A0A0H3GXN5

Pocket Pocket 1

ColabFold model

FPocket 0.901 · Pocket 4

P2Rank 0.94 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 98 / 4744 genomes with a hit

Normalized 0.021

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

2.2.1.6

Gene Ontology (GO)

GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0003984 Catalysis of the reaction: H+ + 2 pyruvate = (2S)-2-acetolactate + CO2. Can also convert 2-oxobutanoate and pyruvate to (S)-2-ethyl-2-hydroxy-3-oxobutanoate.
GO:0000287 Binding to a magnesium (Mg) ion.
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:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0009082 The chemical reactions and pathways resulting in the formation of amino acids containing a branched carbon skeleton, comprising isoleucine, leucine and valine.
GO:0005948 A dimeric (a large and a small chain) or tetrameric (two large and two small chains) enzyme complex. Catalyzes the formation of acetolactate from pyruvate.
GO:0009097 OBSOLETE. The chemical reactions and pathways resulting in the formation of isoleucine, (2R*,3R*)-2-amino-3-methylpentanoic acid.
GO:0009099 The chemical reactions and pathways resulting in the formation of valine, 2-amino-3-methylbutanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
1	177	Gene3D	G3DSA:3.40.50.970	-
4	544	PANTHER	PTHR18968	THIAMINE PYROPHOSPHATE ENZYMES
4	544	InterPro	IPR045229	Thiamine pyrophosphate enzyme
358	543	CDD	cd02015	TPP_AHAS
358	543	InterPro	IPR039368	Acetolactate synthase large subunit, TPP binding domain
417	436	ProSitePatterns	PS00187	Thiamine pyrophosphate enzymes signature.
417	436	InterPro	IPR000399	TPP-binding enzyme, conserved site
4	551	NCBIfam	TIGR00118	biosynthetic-type acetolactate synthase large subunit
4	551	InterPro	IPR012846	Acetolactate synthase, large subunit, biosynthetic
380	528	Pfam	PF02775	Thiamine pyrophosphate enzyme, C-terminal TPP binding domain
380	528	InterPro	IPR011766	Thiamine pyrophosphate enzyme, TPP-binding
191	324	Pfam	PF00205	Thiamine pyrophosphate enzyme, central domain
191	324	InterPro	IPR012000	Thiamine pyrophosphate enzyme, central domain
2	177	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
2	177	InterPro	IPR029061	Thiamin diphosphate-binding fold
1	182	FunFam	G3DSA:3.40.50.970:FF:000007	Acetolactate synthase
356	550	SUPERFAMILY	SSF52518	Thiamin diphosphate-binding fold (THDP-binding)
356	550	InterPro	IPR029061	Thiamin diphosphate-binding fold
357	551	FunFam	G3DSA:3.40.50.970:FF:000016	Acetolactate synthase
4	170	Pfam	PF02776	Thiamine pyrophosphate enzyme, N-terminal TPP binding domain
4	170	InterPro	IPR012001	Thiamine pyrophosphate enzyme, N-terminal TPP-binding domain
155	351	SUPERFAMILY	SSF52467	DHS-like NAD/FAD-binding domain
155	351	InterPro	IPR029035	DHS-like NAD/FAD-binding domain superfamily
184	349	FunFam	G3DSA:3.40.50.1220:FF:000008	Acetolactate synthase
356	551	Gene3D	G3DSA:3.40.50.970	-
7	162	CDD	cd07035	TPP_PYR_POX_like
186	355	Gene3D	G3DSA:3.40.50.1220	-

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_A0A0H3GXN5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00081	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
5				0.998
30				0.798
29				0.395

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	13.72	0.697
2	6.65	0.338
3	4.33	0.18
4	4.09	0.165
5	2.13	0.049

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
4				0.901
8				0.452
6				0.329

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	14.06	0.71
2	6.07	0.3
3	3.81	0.148
4	3.05	0.101
5	1.18	0.01

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.

108 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
1IQ	1Z8N	P17597	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C`
1MM	1YHY	P17597	381.4 Da LogP 0.49 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
1MS	3E9Y	P17597	337.3 Da LogP 1.20 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]`
1SM	6DEP	A0A1D8PJF9	364.4 Da LogP 1.39 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)C`
2SM	3EA4	P17597	350.4 Da LogP 1.08 TPSA 127.3	✓ Ro5	✓ Clean	`Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC`
60G	6DEM	A0A1D8PJF9	410.4 Da LogP 0.93 TPSA 145.8	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC`
6QK	5K2O	P17597	326.8 Da LogP 3.00 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC`
6QL	5K3S	P17597	430.4 Da LogP 2.58 TPSA 144.2	1 viol.	✓ Clean	`COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC…`
6R4	6DES	A0A1D8PJF9	398.4 Da LogP 0.10 TPSA 138.6	✓ Ro5	✓ Clean	`CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
6R5	5K6R	P17597	390.4 Da LogP -0.31 TPSA 138.6	1 viol.	✓ Clean	`Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N…`
CO2	6DEN	A0A1D8PJF9	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
F50	5WJ1	P17597	76.1 Da LogP 0.02 TPSA 46.5	✓ Ro5	✓ Clean	`CC(=O)OO`
FAB	3E9Y	P17597	855.6 Da LogP -2.87 TPSA 373.8	3 viol.	Alert	`Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([…`
G87	6DER	A0A1D8PJF9	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`Cc1ccc(c(c1Cl)NS(=O)(=O)c2nc3nc(cc(n3n2)OC)OC)Cl`
G8A	6DEN	A0A1D8PJF9	506.3 Da LogP 1.78 TPSA 136.6	1 viol.	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)I)OC`
G8G	6DEL	A0A1D8PJF9	442.3 Da LogP 1.10 TPSA 185.4	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O…`
H4V	6DEO	A0A1D8PJF9	492.3 Da LogP 1.39 TPSA 136.6	✓ Ro5	✓ Clean	`COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I`
P22	1YBH	P17597	206.0 Da LogP 0.23 TPSA 113.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)OP(=O)(O)O`
PXD	5WJ1	P17597	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(…`
TDM	3E9Y	P17597	468.4 Da LogP 2.51 TPSA 188.6	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\C)/O)CCO[P@@](=O…`
TP9	5K2O	P17597	412.3 Da LogP -0.03 TPSA 182.8	1 viol.	✓ Clean	`Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](…`
TZD	5K6T	P17597	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=…`

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
1CS	J7HAW4	8.15	357.8 Da LogP 1.35 TPSA 123.2	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl`
CHEMBL2269035	C0L093	8.11	372.4 Da LogP 2.23 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(F)ccc4cccnc34)nc2n1`
CIE	P17597	8.10	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC`
CHEMBL2269037	C0L093	8.06	433.3 Da LogP 2.85 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1`
CHEMBL2269036	C0L093	8.03	388.8 Da LogP 2.74 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289307	P17597	8.01	322.3 Da LogP 2.71 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289344	P17597	7.82	355.1 Da LogP 2.75 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289326	P17597	7.68	338.4 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1`
CHEMBL2289316	P17597	7.67	310.3 Da LogP 2.48 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(F)c2C(=O)O)n1`
CHEMBL2289345	P17597	7.66	402.1 Da LogP 2.59 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1`
CHEMBL2289301	P17597	7.65	320.3 Da LogP 2.38 TPSA 100.0	✓ Ro5	✓ Clean	`CCOc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL401913	J7HAW4	7.64	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
CHEMBL2289343	P17597	7.62	310.7 Da LogP 2.64 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289319	P17597	7.53	306.3 Da LogP 2.65 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C)c2C(=O)O)n1`
CHEMBL2269024	C0L093	7.49	354.4 Da LogP 2.09 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc4cccnc34)nc2n1`
CHEMBL2269030	C0L093	7.43	374.8 Da LogP 2.44 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1ccn2nc(S(=O)(=O)Nc3c(Cl)ccc4cccnc34)nc2n1`
CHEMBL2289317	P17597	7.42	371.2 Da LogP 3.11 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(Br)c2C(=O)O)n1`
CHEMBL2289300	P17597	7.36	306.3 Da LogP 1.99 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289314	P17597	7.36	342.8 Da LogP 2.01 TPSA 104.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc([S+]([O-])c2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289342	P17597	7.30	294.2 Da LogP 2.12 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(F)c2C(=O)O)n1`
CHEMBL2289305	P17597	7.19	342.3 Da LogP 2.59 TPSA 100.0	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(OC(F)F)c2C(=O)O)n1`
CHEMBL2289321	P17597	7.14	334.4 Da LogP 2.55 TPSA 98.6	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(C)=O)c2C(=O)O)n1`
CHEMBL2289322	P17597	7.05	322.3 Da LogP 2.35 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(OC)c2C(=O)O)n1`
CHEMBL2289318	P17597	6.99	418.2 Da LogP 2.95 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1`
CHEMBL2289349	P17597	6.96	344.2 Da LogP 3.00 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289346	P17597	6.89	290.3 Da LogP 2.29 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C)c2C(=O)O)n1`
CHEMBL2289315	P17597	6.74	308.7 Da LogP 2.44 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1`
CHEMBL2289323	P17597	6.70	336.4 Da LogP 2.74 TPSA 90.8	✓ Ro5	✓ Clean	`CCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289060	P17597	6.69	337.3 Da LogP 2.25 TPSA 124.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1`
CHEMBL2289059	P17597	6.67	352.4 Da LogP 3.46 TPSA 81.5	✓ Ro5	✓ Clean	`CCSc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289310	P17597	6.64	321.2 Da LogP 1.89 TPSA 133.9	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1`
1TB	P17597	6.60	395.4 Da LogP 0.51 TPSA 140.7	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)…`
CHEMBL2289347	P17597	6.57	304.3 Da LogP 2.55 TPSA 90.8	✓ Ro5	✓ Clean	`CCc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289324	P17597	6.14	350.4 Da LogP 3.13 TPSA 90.8	✓ Ro5	✓ Clean	`CCCOc1cccc(Sc2nc(OC)cc(OC)n2)c1C(=O)O`
CHEMBL2289320	P17597	6.02	360.3 Da LogP 3.36 TPSA 81.5	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Sc2cccc(C(F)(F)F)c2C(=O)O)n1`
CHEMBL2289306	P17597	—	291.3 Da LogP 1.57 TPSA 116.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(N)c2C(=O)O)n1`

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
ZINC13540298	1.000	440.3 Da LogP 0.72 TPSA 187.1	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO[P@@](=O)(O)OP(=O)(O)O)sc2=O…`
ZINC13827750	1.000	483.4 Da LogP 2.61 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)…`
ZINC1854808	1.000	350.4 Da LogP 1.30 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC2382739	1.000	418.3 Da LogP 2.56 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1`
ZINC3851892	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC3851894	1.000	311.3 Da LogP 2.22 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O`
ZINC900590	1.000	414.8 Da LogP 1.83 TPSA 136.6	✓ Ro5	✓ Clean	`CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1`
ZINC103194086	0.845	433.4 Da LogP 1.97 TPSA 116.9	✓ Ro5	✓ Clean	`COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)…`
ZINC5463312	0.800	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC38334558	0.770	421.3 Da LogP 2.10 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(F)cccc3C(F)(F)F)n…`
ZINC103209083	0.761	336.3 Da LogP 0.99 TPSA 138.3	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1`
ZINC3176576	0.744	320.4 Da LogP 1.91 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC300799	0.711	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC2152	0.667	280.4 Da LogP 0.48 TPSA 94.0	✓ Ro5	✓ Clean	`Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1`
ZINC13544772	0.652	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OP(=O)(O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC38272350	0.649	231.0 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(Br)c1C(=O)O`
ZINC103195583	0.645	404.2 Da LogP 2.25 TPSA 107.7	✓ Ro5	✓ Clean	`COc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12`
ZINC9646247	0.636	318.3 Da LogP 2.54 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(C(=O)Nc3cccc4cccnc34)nc2n1`
ZINC3848736	0.633	340.8 Da LogP 2.26 TPSA 101.0	✓ Ro5	✓ Clean	`Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC3639593	0.625	365.4 Da LogP 0.79 TPSA 140.2	✓ Ro5	✓ Clean	`COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(C)n1`
ZINC4747578	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC4747579	0.620	261.3 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)[C@]1(C)N=C(c2ncccc2C(=O)O)NC1=O`
ZINC3848734	0.608	336.4 Da LogP 1.61 TPSA 110.3	✓ Ro5	✓ Clean	`COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C)n1`
ZINC8215517	0.600	425.3 Da LogP 0.84 TPSA 169.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC221542346	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542395	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC221542457	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H…`
ZINC221542513	0.593	450.5 Da LogP 1.52 TPSA 145.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@H]…`
ZINC754111	0.592	425.5 Da LogP 3.16 TPSA 104.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccccc…`
ZINC6069851	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC6069852	0.588	275.3 Da LogP 1.38 TPSA 91.7	✓ Ro5	✓ Clean	`Cc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC154232	0.578	277.2 Da LogP 1.38 TPSA 103.7	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccnc2C(=O)O)n1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC15020471	0.565	232.1 Da LogP 1.39 TPSA 93.1	✓ Ro5	✓ Clean	`CCO[P@@](=O)(O)C[P@](=O)(O)OCC`
ZINC4743513	0.565	364.4 Da LogP 3.02 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1cc(C)n2nc(SCC(=O)Nc3cccc4cccnc34)nc2n1`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC6745052	0.558	243.2 Da LogP 0.21 TPSA 100.5	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccccc1C(=O)O`
ZINC135709	0.558	298.4 Da LogP 3.34 TPSA 59.1	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1`
ZINC154231	0.556	276.2 Da LogP 1.98 TPSA 90.8	✓ Ro5	✓ Clean	`COc1cc(OC)nc(Oc2cccc(C(=O)O)c2)n1`
ZINC2021949	0.556	289.3 Da LogP 1.63 TPSA 91.7	✓ Ro5	✓ Clean	`CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1`
ZINC5761261	0.556	291.3 Da LogP 0.56 TPSA 111.9	✓ Ro5	✓ Clean	`CC(C)[C@@]1(C)N=C(c2ncc(CO)cc2C(=O)O)NC1=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.