Protein profile

VK055_2302

D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain protein

Genome: KpATCC43816

Gene: AIK80906.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GNS1

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Amino acids 331

Annotations 2

Features 12

PDB binders 17

Druggability 0.372

Overview

Basic information about this protein and its source genome.

Accession: VK055_2302
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80906.1
Status: annotated
Amino acids: 331
Structure source: AlphaFold + ColabFold

GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH. GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.975
Human E-value: 7.22e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 39.608
Localization: Cytoplasmic
ColabFold pLDDT: 96.28

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 0.372

Structure A0A0H3GNS1

Pocket Pocket 13

P2Rank 0.872

Structure A0A0H3GNS1

Pocket Pocket 1

ColabFold model

FPocket 0.232 · Pocket 18

P2Rank 0.869 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 14 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
28	330	CDD	cd12171	2-Hacid_dh_10
123	309	FunFam	G3DSA:3.40.50.720:FF:000203	D-3-phosphoglycerate dehydrogenase (SerA)
133	308	Pfam	PF02826	D-isomer specific 2-hydroxyacid dehydrogenase, NAD binding domain
133	308	InterPro	IPR006140	D-isomer specific 2-hydroxyacid dehydrogenase, NAD-binding domain
41	132	Pfam	PF00389	D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain
41	132	InterPro	IPR006139	D-isomer specific 2-hydroxyacid dehydrogenase, catalytic domain
59	318	PANTHER	PTHR43761	D-ISOMER SPECIFIC 2-HYDROXYACID DEHYDROGENASE FAMILY PROTEIN (AFU_ORTHOLOGUE AFUA_1G13630)
39	317	Gene3D	G3DSA:3.40.50.720	-
120	310	Gene3D	G3DSA:3.40.50.720	-
127	309	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
127	309	InterPro	IPR036291	NAD(P)-binding domain superfamily
55	160	SUPERFAMILY	SSF52283	Formate/glycerate dehydrogenase catalytic domain-like

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_A0A0H3GNS1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2302	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				0.372
2				0.175
1				0.0
12				0.0

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				26.3	0.872
2				0.84	0.003

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
18				0.232
9				0.047
5				0.001
17				0.0

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	25.91	0.869
2	3.74	0.115
3	1.13	0.008

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.

167 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
3PG	6CWA	O43175	186.1 Da LogP -1.46 TPSA 124.3	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)OP(=O)(O)O`
5AO	5NZQ	O43175	160.2 Da LogP 1.92 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)N)c2cnco2`
8NB	5N53	O43175	199.6 Da LogP 2.31 TPSA 38.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(c(c1)Cl)OC`
9EW	5NZP	O43175	135.1 Da LogP 1.53 TPSA 46.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(no2)O`
9EZ	5NZO	O43175	173.2 Da LogP 1.67 TPSA 43.8	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)N`
9TT	5OFM	O43175	146.2 Da LogP 1.76 TPSA 30.9	✓ Ro5	Alert	`Cn1ccc2c1ccc(c2)N`
9TW	5OFW	O43175	173.6 Da LogP 1.58 TPSA 43.1	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)Cl)F`
9TZ	5OFV	O43175	154.1 Da LogP 1.83 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1C(=O)O)F`
GLV	5AOV	Q8U3Y2	74.0 Da LogP -0.73 TPSA 54.4	✓ Ro5	✓ Clean	`C(=O)C(=O)O`
HMT	7EWH	O43175	545.6 Da LogP 2.58 TPSA 124.0	1 viol.	✓ Clean	`CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2c3cc…`
HPV	3DDN	P9WNX3	184.0 Da LogP -1.25 TPSA 121.1	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)OP(=O)(O)O`
K4T	6RIH	O43175	241.3 Da LogP 1.98 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)C(=O)NC3CC3`
MLI	6BII	F8AEA4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
MLT	2G76	O43175	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NHE	2CUK	Q5SMG6	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
ONS	6PLG	O43175	510.4 Da LogP 4.75 TPSA 93.5	1 viol.	✓ Clean	`Cn1c2ccc(c(c2cc1C(=O)NC3(COC3)c4ccc(cc4)[C@@H](…`
TLA	5N6C	O43175	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`

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
CHEMBL4541133	O43175	9.52	541.5 Da LogP 3.98 TPSA 114.7	1 viol.	✓ Clean	`COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2…`
CHEMBL4536737	O43175	9.10	514.4 Da LogP 2.60 TPSA 127.6	1 viol.	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4584313	O43175	8.80	477.0 Da LogP 3.97 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c…`
CHEMBL4436264	O43175	8.70	483.4 Da LogP 4.14 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O…`
CHEMBL4518579	O43175	8.54	527.4 Da LogP 3.59 TPSA 114.7	1 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4467246	O43175	8.52	448.9 Da LogP 3.49 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4515492	O43175	8.52	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=…`
CHEMBL4527607	O43175	8.52	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O…`
K5K	O43175	8.52	499.4 Da LogP 3.12 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=…`
CHEMBL4579388	O43175	8.48	493.0 Da LogP 2.94 TPSA 114.7	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4540875	O43175	8.43	533.0 Da LogP 4.13 TPSA 103.7	1 viol.	✓ Clean	`COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(…`
CHEMBL4521661	O43175	8.41	491.0 Da LogP 4.36 TPSA 94.5	✓ Ro5	✓ Clean	`CCOC(=O)C(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4542437	O43175	8.40	527.4 Da LogP 3.89 TPSA 125.7	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)C(C)(C…`
CHEMBL4483622	O43175	8.30	482.9 Da LogP 2.60 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4541457	O43175	8.30	513.4 Da LogP 3.20 TPSA 114.7	1 viol.	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4548014	O43175	8.30	466.9 Da LogP 3.63 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O…`
CHEMBL4587306	O43175	8.30	511.4 Da LogP 4.92 TPSA 105.5	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)…`
CHEMBL4483483	O43175	8.22	503.0 Da LogP 4.80 TPSA 105.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4533417	O43175	8.22	464.9 Da LogP 2.46 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4547034	O43175	8.22	491.0 Da LogP 4.66 TPSA 105.5	✓ Ro5	✓ Clean	`CCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4526788	O43175	8.15	497.4 Da LogP 4.23 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4548203	O43175	8.15	519.0 Da LogP 4.04 TPSA 114.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4560976	O43175	8.15	483.4 Da LogP 3.45 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(…`
CHEMBL4522256	O43175	8.14	494.5 Da LogP 2.57 TPSA 114.7	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(…`
CHEMBL4517873	O43175	8.10	466.5 Da LogP 2.09 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4536020	O43175	8.10	467.4 Da LogP 4.48 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(=O)…`
CHEMBL4580665	O43175	8.10	463.0 Da LogP 3.88 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4585012	O43175	8.10	448.9 Da LogP 2.80 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC…`
CHEMBL4545772	O43175	8.08	479.0 Da LogP 2.55 TPSA 114.7	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(C…`
CHEMBL4518612	O43175	8.05	500.4 Da LogP 2.51 TPSA 138.6	1 viol.	✓ Clean	`Cc1nc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4513843	O43175	8.00	505.0 Da LogP 5.05 TPSA 105.5	2 viol.	✓ Clean	`CCC(CC)(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4522032	O43175	8.00	505.0 Da LogP 4.74 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4536556	O43175	8.00	450.5 Da LogP 2.42 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(…`
CHEMBL4592933	O43175	8.00	475.0 Da LogP 4.02 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4(C…`
CHEMBL4517506	O43175	7.96	477.0 Da LogP 4.27 TPSA 105.5	✓ Ro5	✓ Clean	`CCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c…`
CHEMBL4547905	O43175	7.96	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S+]([O-])CC(…`
CHEMBL4548756	O43175	7.92	835.8 Da LogP 7.39 TPSA 153.4	2 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4572814	O43175	7.92	477.0 Da LogP 4.27 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)…`
CHEMBL4542730	O43175	7.90	541.5 Da LogP 3.98 TPSA 114.7	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4572184	O43175	7.89	463.0 Da LogP 3.80 TPSA 105.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4438014	O43175	7.85	405.3 Da LogP 4.98 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c…`
CHEMBL4557404	O43175	7.83	533.0 Da LogP 4.13 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4443265	O43175	7.82	510.4 Da LogP 4.75 TPSA 93.5	1 viol.	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(C(=O)O)c4cccnc4)cc3)COC2)…`
CHEMBL4587964	O43175	7.77	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@+]([O-])CC…`
CHEMBL4536870	O43175	7.70	607.1 Da LogP 6.17 TPSA 94.5	2 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4551822	O43175	7.70	515.0 Da LogP 3.58 TPSA 123.3	1 viol.	Alert	`C[C@@H](NC(=O)c1cc2c(Cl)cc(-c3cnn(C)c3)cc2n1C)c…`
CHEMBL4582792	O43175	7.70	523.4 Da LogP 4.76 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4CCCOC…`
CHEMBL4524231	O43175	7.68	507.0 Da LogP 3.89 TPSA 114.7	1 viol.	✓ Clean	`COCCC(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc…`
CHEMBL4591375	O43175	7.68	594.5 Da LogP 4.52 TPSA 125.8	1 viol.	✓ Clean	`CC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(…`
CHEMBL4550162	O43175	7.65	533.0 Da LogP 3.98 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4514445	O43175	7.62	493.0 Da LogP 2.94 TPSA 114.7	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4531113	O43175	7.62	499.5 Da LogP 2.42 TPSA 133.7	✓ Ro5	✓ Clean	`CC(=O)OCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4556963	O43175	7.62	560.8 Da LogP 3.79 TPSA 105.5	1 viol.	✓ Clean	`CC(NC(=O)c1cc2c(Cl)cc(I)cc2n1C)c1ccc(S(=O)(=O)C…`
CHEMBL4458393	O43175	7.60	427.5 Da LogP 2.44 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=…`
CHEMBL4476654	O43175	7.60	524.4 Da LogP 5.14 TPSA 93.5	2 viol.	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(CC(=O)O)c4cccnc4)cc3)COC2…`
CHEMBL4541970	O43175	7.57	553.0 Da LogP 2.66 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4522467	O43175	7.55	386.5 Da LogP 4.83 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c…`
CHEMBL4594097	O43175	7.55	370.8 Da LogP 4.33 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(…`
CHEMBL4576106	O43175	7.54	458.9 Da LogP 3.16 TPSA 105.5	✓ Ro5	✓ Clean	`C#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)…`
CHEMBL4522081	O43175	7.53	477.0 Da LogP 3.97 TPSA 94.5	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4469992	O43175	7.52	391.3 Da LogP 4.67 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O…`
CHEMBL4473052	O43175	7.52	384.9 Da LogP 4.58 TPSA 71.3	✓ Ro5	✓ Clean	`CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n…`
CHEMBL4534115	O43175	7.52	505.0 Da LogP 4.75 TPSA 94.5	1 viol.	✓ Clean	`CCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4578644	O43175	7.52	433.3 Da LogP 3.77 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(…`
CHEMBL4577108	O43175	7.50	450.5 Da LogP 2.42 TPSA 114.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@+]([O-])CC(=…`
CHEMBL4545321	O43175	7.48	459.5 Da LogP 2.66 TPSA 107.4	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3c…`
CHEMBL4452531	O43175	7.47	451.3 Da LogP 3.91 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(CC(=O)O)c(F)c3)COC2)cc2c(Cl…`
CHEMBL4535665	O43175	7.47	628.2 Da LogP 3.47 TPSA 124.8	1 viol.	Alert	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(C…`
CHEMBL4580853	O43175	7.46	465.9 Da LogP 1.86 TPSA 138.6	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4590502	O43175	7.45	656.2 Da LogP 4.24 TPSA 124.8	1 viol.	Alert	`CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3…`
CHEMBL4455598	O43175	7.43	437.3 Da LogP 3.98 TPSA 80.6	✓ Ro5	✓ Clean	`Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(F)c3)COC2)cc2c(Cl)…`
CHEMBL4513944	O43175	7.43	555.1 Da LogP 2.99 TPSA 128.6	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4549808	O43175	7.40	549.0 Da LogP 1.91 TPSA 132.2	1 viol.	✓ Clean	`CN1CCN(c2cc(Cl)c3cc(C(=O)N[C@H](CO)c4ccc(S(=O)(…`
CHEMBL4557402	O43175	7.39	449.9 Da LogP 2.88 TPSA 118.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4565578	O43175	7.36	543.0 Da LogP 4.06 TPSA 112.3	1 viol.	Alert	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4474620	O43175	7.29	370.8 Da LogP 4.33 TPSA 71.3	✓ Ro5	✓ Clean	`Cc1cc2c(cc1Cl)cc(C(=O)N[C@H](C)c1ccc(C(=O)O)cc1…`
CHEMBL4563552	O43175	7.29	463.9 Da LogP 2.97 TPSA 107.4	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4521930	O43175	7.28	466.5 Da LogP 2.92 TPSA 134.1	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2cccc3cc[nH]c23)nn1C)c1ccc…`
CHEMBL4552712	O43175	7.28	509.0 Da LogP 1.91 TPSA 134.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4580038	O43175	7.28	463.0 Da LogP 3.58 TPSA 94.5	✓ Ro5	✓ Clean	`COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl…`
CHEMBL4574871	O43175	7.27	535.0 Da LogP 2.57 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4579433	O43175	7.27	565.1 Da LogP 4.00 TPSA 112.9	1 viol.	✓ Clean	`CCOCCOCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2…`
CHEMBL4457646	O43175	7.24	372.4 Da LogP 4.52 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O…`
CHEMBL4516261	O43175	7.21	432.9 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@+]([O-])C…`
CHEMBL4535659	O43175	7.21	473.5 Da LogP 3.05 TPSA 107.4	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3…`
CHEMBL4560125	O43175	7.21	435.7 Da LogP 4.78 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O…`
CHEMBL4569609	O43175	7.21	523.0 Da LogP 2.57 TPSA 123.9	1 viol.	✓ Clean	`COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3…`
CHEMBL4578446	O43175	7.21	549.0 Da LogP 2.96 TPSA 123.9	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(…`
CHEMBL4530135	O43175	7.19	494.6 Da LogP 3.40 TPSA 123.1	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3…`
CHEMBL4573469	O43175	7.18	491.0 Da LogP 4.36 TPSA 94.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)OC…`
CHEMBL4518189	O43175	7.17	487.6 Da LogP 3.44 TPSA 107.4	✓ Ro5	✓ Clean	`CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(…`
CHEMBL4565713	O43175	7.16	426.5 Da LogP 2.40 TPSA 110.2	✓ Ro5	✓ Clean	`CC(=O)NS(=O)(=O)c1ccc(C(C)NC(=O)c2cc(-c3ccccc3)…`
CHEMBL4571043	O43175	7.16	535.0 Da LogP 3.51 TPSA 120.8	1 viol.	✓ Clean	`CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c…`
CHEMBL4549376	O43175	7.15	505.0 Da LogP 4.60 TPSA 94.5	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4437057	O43175	7.14	386.8 Da LogP 4.03 TPSA 80.6	✓ Ro5	✓ Clean	`COc1cc(Cl)cc2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)…`
CHEMBL4550369	O43175	7.14	505.0 Da LogP 3.35 TPSA 103.7	1 viol.	✓ Clean	`Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=…`
CHEMBL4593777	O43175	7.14	512.4 Da LogP 4.02 TPSA 107.4	1 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(C…`
CHEMBL4568292	O43175	7.13	499.6 Da LogP 3.89 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O…`
CHEMBL4590594	O43175	7.13	495.6 Da LogP 2.59 TPSA 125.2	✓ Ro5	✓ Clean	`CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3…`
CHEMBL4530767	O43175	7.12	445.5 Da LogP 2.58 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O…`

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
ZINC1710230	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC38489010	1.000	241.3 Da LogP 1.98 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1`
ZINC2356163713	0.878	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C(=O)O)…`
ZINC2356169266	0.878	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C(=O)O)C…`
ZINC1775937447	0.852	499.4 Da LogP 3.12 TPSA 125.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)…`
ZINC2356153429	0.837	313.4 Da LogP 2.77 TPSA 56.1	✓ Ro5	✓ Clean	`CO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)nn2C)CC1`
ZINC34815234	0.824	349.8 Da LogP 4.12 TPSA 62.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC590666447	0.818	341.4 Da LogP 2.55 TPSA 73.2	✓ Ro5	✓ Clean	`COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3)nn2C)CC1`
ZINC10277774	0.806	341.2 Da LogP 4.65 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC2004372	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC8555175	0.771	258.7 Da LogP 2.18 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)NC(C)=O)cc1Cl`
ZINC72403463	0.762	275.7 Da LogP 2.63 TPSA 46.9	✓ Ro5	✓ Clean	`Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC1`
ZINC1857674889	0.761	362.5 Da LogP 1.29 TPSA 93.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CC[C@H](NS(C)(=…`
ZINC2014226	0.758	200.6 Da LogP 1.84 TPSA 64.3	✓ Ro5	✓ Clean	`COc1ccc(NC(N)=O)cc1Cl`
ZINC3269820	0.758	383.2 Da LogP 3.98 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC72402839	0.745	374.5 Da LogP 3.48 TPSA 50.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1`
ZINC2574937	0.743	241.7 Da LogP 2.27 TPSA 55.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC(C)=O)cc1Cl`
ZINC79474968	0.739	319.4 Da LogP 1.00 TPSA 81.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1`
ZINC79474975	0.739	319.4 Da LogP 1.00 TPSA 81.1	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CCS(=O)(=O)C1`
ZINC6639465	0.737	318.8 Da LogP 3.56 TPSA 67.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2cccc(NC(C)=O)c2)cc1Cl`
ZINC2900432	0.735	242.7 Da LogP 1.03 TPSA 67.4	✓ Ro5	✓ Clean	`CNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1`
ZINC35276944	0.727	271.3 Da LogP 1.99 TPSA 56.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(C(=O)NC3CC3)n(C)n2)cc1`
ZINC145702	0.722	239.7 Da LogP 3.25 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C=C(C)C)cc1Cl`
ZINC7814215	0.721	303.4 Da LogP 3.43 TPSA 46.9	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1cc(-c2ccccc2)nn1-c1ccccc1`
ZINC2494991	0.714	228.6 Da LogP 0.77 TPSA 81.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(N)=O)cc1Cl`
ZINC3279630	0.714	241.7 Da LogP 3.33 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(C)(C)C)cc1Cl`
ZINC444351	0.714	213.7 Da LogP 2.70 TPSA 38.3	✓ Ro5	✓ Clean	`CCC(=O)Nc1ccc(OC)c(Cl)c1`
ZINC4542059	0.714	326.2 Da LogP 4.26 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1Cl`
ZINC5643127	0.714	227.7 Da LogP 2.94 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(C)C)cc1Cl`
ZINC900697	0.714	228.7 Da LogP 2.44 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)N(C)C)cc1Cl`
ZINC34976154	0.710	299.1 Da LogP 2.27 TPSA 43.8	✓ Ro5	✓ Clean	`Cn1nc(-c2cccc(I)c2)cc1N`
ZINC95634397	0.710	258.2 Da LogP 3.06 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1C(=O)c1ccccc1C(=O)O`
ZINC110037	0.704	287.1 Da LogP 4.50 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(Cl)c1)c1ccc(F)c(Cl)c1`
ZINC451843	0.703	330.6 Da LogP 4.91 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl`
ZINC75158241	0.702	284.3 Da LogP 0.71 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CNC(=O)C1`
ZINC75158242	0.702	284.3 Da LogP 0.71 TPSA 76.0	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CNC(=O)C1`
ZINC14136404	0.700	362.8 Da LogP 3.71 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@@H](C)Oc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC14136406	0.700	362.8 Da LogP 3.71 TPSA 76.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)[C@H](C)Oc2ccc(NC(C)=O)cc2)cc1Cl`
ZINC71761844	0.697	357.3 Da LogP 4.82 TPSA 42.5	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc(OC)c(Cl)c2)cc1Cl`
ZINC1610612426	0.696	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@H]1CCCC[C@H]1C(=O)O`
ZINC909721491	0.696	313.4 Da LogP 2.07 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)O`
ZINC910139816	0.696	327.4 Da LogP 2.46 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCCC[C@@H]1C(=O…`
ZINC11956888	0.694	214.7 Da LogP 1.25 TPSA 64.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CN)cc1Cl`
ZINC145441	0.694	253.6 Da LogP 2.85 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C(F)(F)F)cc1Cl`
ZINC18177907	0.694	290.8 Da LogP 4.30 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1Cl`
ZINC458570	0.694	229.7 Da LogP 1.93 TPSA 47.6	✓ Ro5	✓ Clean	`COCC(=O)Nc1ccc(OC)c(Cl)c1`
ZINC4749611	0.694	231.7 Da LogP 2.22 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CS)cc1Cl`
ZINC5745117	0.694	276.7 Da LogP 3.99 TPSA 50.4	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccccc2)cc1Cl`
ZINC6725336	0.694	306.7 Da LogP 4.00 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(OC)c(Cl)c2)cc1`

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.