Protein profile

KP13_01863

Carbonic anhydrase 2

Genome: KpKP13

Gene: AHE46303.1 can Structure source: AlphaFold + ColabFold UniProt A0A0H3GRW3

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Amino acids 220

Annotations 3

Features 16

PDB binders 5

Druggability 0.175

Overview

Basic information about this protein and its source genome.

Accession: KP13_01863
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46303.1 can
Status: annotated
Amino acids: 220
Structure source: AlphaFold + ColabFold

GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O. GO:0008270 Binding to a zinc ion (Zn). GO:0015976 A series of processes that forms an integrated mechanism by which a cell or an organism detects the depletion of primary carbon sources and then activates genes to scavenge the last traces of the primary carbon source and to transport and metabolize alternative carbon sources such as carbon dioxide or carbonic acid. The utilization process begins when the cell or organism detects carbon levels, includes the activation of genes whose products detect, transport or metabolize carbon-containing substances, and ends when carbon is incorporated into the cell or organism's metabolism.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.455
DEG E-value: 1.81e-160
Localization: Cytoplasmic
ColabFold pLDDT: 94.64

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 0.175

Structure A0A0H3GRW3

Pocket Pocket 7

P2Rank 0.054

Structure A0A0H3GRW3

Pocket Pocket 1

ColabFold model

FPocket 0.154 · Pocket 6

P2Rank 0.074 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 173 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0004089 Catalysis of the reaction: hydrogencarbonate + H+ = CO2 + H2O.
GO:0008270 Binding to a zinc ion (Zn).
GO:0015976 A series of processes that forms an integrated mechanism by which a cell or an organism detects the depletion of primary carbon sources and then activates genes to scavenge the last traces of the primary carbon source and to transport and metabolize alternative carbon sources such as carbon dioxide or carbonic acid. The utilization process begins when the cell or organism detects carbon levels, includes the activation of genes whose products detect, transport or metabolize carbon-containing substances, and ends when carbon is incorporated into the cell or organism's metabolism.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	211	FunFam	G3DSA:3.40.1050.10:FF:000001	Carbonic anhydrase
3	195	PANTHER	PTHR11002	CARBONIC ANHYDRASE
3	195	InterPro	IPR001765	Carbonic anhydrase
11	191	CDD	cd00883	beta_CA_cladeA
1	220	Gene3D	G3DSA:3.40.1050.10	Carbonic anhydrase
1	220	InterPro	IPR036874	Carbonic anhydrase superfamily
1	210	SUPERFAMILY	SSF53056	beta-carbonic anhydrase, cab
1	210	InterPro	IPR036874	Carbonic anhydrase superfamily
82	102	ProSitePatterns	PS00705	Prokaryotic-type carbonic anhydrases signature 2.
82	102	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
38	187	Pfam	PF00484	Carbonic anhydrase
38	187	InterPro	IPR001765	Carbonic anhydrase
42	49	ProSitePatterns	PS00704	Prokaryotic-type carbonic anhydrases signature 1.
42	49	InterPro	IPR015892	Carbonic anhydrase, prokaryotic-like, conserved site
30	192	SMART	SM00947	Pro_CA_2
30	192	InterPro	IPR001765	Carbonic anhydrase

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_A0A0H3GRW3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01863	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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				1.38	0.017

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	2.06	0.046
2	1.32	0.014
3	1.09	0.007

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.

155 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
4MZ	6D2O	Q9HVB9	82.1 Da LogP 0.72 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1c[nH]cn1`
AZI	3UCN	Q96554	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
AZM	3UCJ	Q96554	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(s1)S(=O)(=O)N`
CO2	5BQ1	Q9HVB9	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
FUS	6D2N	Q9HVB9	96.1 Da LogP -1.85 TPSA 86.2	✓ Ro5	✓ Clean	`NS(=O)(=O)N`

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
CHEMBL501294	Q5AJ71	8.29	624.9 Da LogP -0.98 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL1092054	Q5AJ71	8.12	422.3 Da LogP 1.63 TPSA 134.2	✓ Ro5	✓ Clean	`NNC(O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1c(F)c(F)c(…`
CHEMBL6633	P53615	7.82	265.3 Da LogP 0.45 TPSA 124.0	✓ Ro5	✓ Clean	`Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1`
CHEMBL469126	Q5AJ71	7.72	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL468294	Q5AJ71	7.68	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3785289	Q5AJ71	7.66	360.4 Da LogP 1.34 TPSA 136.0	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O…`
CHEMBL468094	Q5AJ71	7.62	553.0 Da LogP -1.54 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL513854	Q5AJ71	7.54	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL467258	Q5AJ71	7.51	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL6852	Q9HVB9	7.50	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1cccc(S(N)(=O)=O)c1`
CHEMBL513835	Q5AJ71	7.48	569.4 Da LogP -1.02 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3765353	Q5AJ71	7.47	346.3 Da LogP 1.32 TPSA 144.8	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])…`
CHEMBL3785846	Q5AJ71	7.45	346.3 Da LogP 1.32 TPSA 144.8	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-]…`
CHEMBL468946	Q5AJ71	7.39	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1ccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(…`
CHEMBL268439	Q3I4V7	7.38	335.4 Da LogP -0.43 TPSA 158.1	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1`
CHEMBL466832	Q5AJ71	7.38	535.0 Da LogP -1.68 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL475972	Q5AJ71	7.37	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)…`
CHEMBL467897	Q5AJ71	7.35	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL515310	Q5AJ71	7.35	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1Cl`
CHEMBL514992	Q5AJ71	7.33	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1F`
CHEMBL467898	Q5AJ71	7.32	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL475973	Q5AJ71	7.28	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)c…`
CHEMBL476813	Q5AJ71	7.28	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Cl)c1`
CHEMBL511239	Q5AJ71	7.28	613.9 Da LogP -0.91 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL3787255	Q5AJ71	7.27	385.3 Da LogP 2.31 TPSA 110.9	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc3…`
CHEMBL476395	Q5AJ71	7.27	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(F)c1`
CHEMBL2331755	Q5AJ71	7.26	348.4 Da LogP 3.07 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1`
CHEMBL3787586	Q5AJ71	7.26	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)c1`
CHEMBL477016	Q5AJ71	7.26	364.8 Da LogP 1.74 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Cl)cc1`
CHEMBL2331756	Q5AJ71	7.24	310.3 Da LogP 1.22 TPSA 126.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1`
CHEMBL3785591	Q5AJ71	7.21	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(F)cc32)c1`
CHEMBL466234	Q5AJ71	7.21	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2…`
CHEMBL476599	Q5AJ71	7.21	348.4 Da LogP 1.22 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(F)cc1`
CHEMBL4171057	Q3I4V7	7.19	310.1 Da LogP 1.75 TPSA 87.7	✓ Ro5	✓ Clean	`CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL468945	Q5AJ71	7.19	549.0 Da LogP -1.37 TPSA 201.2	1 viol.	✓ Clean	`Cc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc…`
CHEMBL3786965	Q5AJ71	7.18	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(Cl)cc21`
CHEMBL2331768	Q5AJ71	7.14	382.4 Da LogP 3.61 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1`
CHEMBL4172094	Q3I4V7	7.14	371.4 Da LogP 3.51 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)B(O)OC2)Nc1c(Cl)cc(Cl)cc1Cl`
CHEMBL2376275	Q5AJ71	7.12	395.4 Da LogP 3.48 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)…`
CHEMBL2376276	Q5AJ71	7.12	511.3 Da LogP 4.97 TPSA 110.5	1 viol.	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(C(F)(F…`
CHEMBL3785209	Q5AJ71	7.12	315.4 Da LogP 1.43 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2ccccc21`
CHEMBL4177136	Q3I4V7	7.11	286.1 Da LogP 1.69 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL446212	Q5AJ71	7.11	344.4 Da LogP 1.39 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1ccccc1-c1c(C(=O)NN)[nH]c2ccc(S(N)(=O)=O)cc12`
CHEMBL3786969	Q5AJ71	7.10	333.3 Da LogP 1.57 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21`
CHEMBL4159776	Q3I4V7	7.10	329.1 Da LogP 1.62 TPSA 96.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL4163368	Q3I4V7	7.09	268.1 Da LogP 1.55 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL500025	Q5AJ71	7.09	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1Br`
CHEMBL2047814	Q5AJ71	7.08	422.2 Da LogP 2.95 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1`
CHEMBL3785654	Q5AJ71	7.08	329.4 Da LogP 1.74 TPSA 92.8	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C`
CHEMBL3787472	Q5AJ71	7.08	335.8 Da LogP 2.06 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1`
CHEMBL4161495	Q3I4V7	7.08	336.1 Da LogP 2.57 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL6705	P53615	7.08	172.2 Da LogP -0.08 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccccc1S(N)(=O)=O`
CHEMBL3786724	Q5AJ71	7.07	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1`
CHEMBL4173293	Q3I4V7	7.07	302.1 Da LogP 1.85 TPSA 53.5	✓ Ro5	✓ Clean	`OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21`
TUO	Q5AJ71	7.07	330.4 Da LogP 1.09 TPSA 131.1	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c3cc(ccc3[nH]c2C(=O)NN)S(=O)(=O)N`
BZ1	Q3I4V7	7.06	383.5 Da LogP 0.09 TPSA 118.8	✓ Ro5	✓ Clean	`CCN[C@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC`
CHEMBL1369708	Q5AJ71	7.06	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1`
CHEMBL3786477	Q5AJ71	7.06	385.3 Da LogP 2.31 TPSA 110.9	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL4175131	Q3I4V7	7.06	178.9 Da LogP -0.19 TPSA 72.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc2c(c1)B(O)OC2`
CHEMBL515010	Q5AJ71	7.06	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1cccc(Br)c1`
EHO	Q3I4V7	7.06	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(cc1)Nc2ccccc2C(=O)O`
CHEMBL4164241	Q3I4V7	7.05	314.2 Da LogP 1.72 TPSA 62.8	✓ Ro5	✓ Clean	`COc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL443052	Q3I4V7	7.05	151.9 Da LogP 0.04 TPSA 29.5	✓ Ro5	✓ Clean	`OB1OCc2cc(F)ccc21`
CHEMBL3787489	Q5AJ71	7.04	319.3 Da LogP 1.55 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(F)cc21`
CHEMBL4174083	Q3I4V7	7.04	302.5 Da LogP 2.20 TPSA 70.6	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2`
CHEMBL4167266	Q3I4V7	7.03	149.0 Da LogP -0.51 TPSA 55.5	✓ Ro5	✓ Clean	`Nc1ccc2c(c1)B(O)OC2`
CHEMBL476609	Q5AJ71	7.03	409.3 Da LogP 1.85 TPSA 131.1	✓ Ro5	✓ Clean	`NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccc(Br)cc1`
CHEMBL3785467	Q5AJ71	7.01	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccccc32)c1`
EZL	P53615	7.01	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N`
CHEMBL2331764	Q5AJ71	6.99	340.8 Da LogP 2.60 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1`
CEL	P53615	6.97	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F`
CHEMBL2047808	Q5AJ71	6.97	352.3 Da LogP 1.82 TPSA 153.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)…`
CHEMBL2331763	Q5AJ71	6.96	351.3 Da LogP 1.85 TPSA 156.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)…`
D8W	P53615	6.96	320.4 Da LogP -0.01 TPSA 132.1	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N`
TOR	P53615	6.96	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C…`
CHEMBL521690	Q5AJ71	6.92	565.0 Da LogP -1.67 TPSA 210.4	1 viol.	✓ Clean	`COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3cc…`
CHEMBL2047818	Q5AJ71	6.91	341.8 Da LogP 2.57 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1`
CHEMBL2376273	Q5AJ71	6.91	319.4 Da LogP 1.70 TPSA 101.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1`
CHEMBL2331765	Q5AJ71	6.89	334.4 Da LogP 1.67 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1`
CHEMBL3787222	Q5AJ71	6.89	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2`
CHEMBL515782	Q5AJ71	6.89	360.4 Da LogP 1.09 TPSA 140.3	✓ Ro5	✓ Clean	`COc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23…`
CHEMBL2047807	Q5AJ71	6.88	335.4 Da LogP 1.63 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1`
EF6	P53615	6.88	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O…`
CHEMBL2331759	Q5AJ71	6.87	312.4 Da LogP 1.76 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1`
CHEMBL2331762	Q5AJ71	6.87	378.5 Da LogP 3.12 TPSA 122.5	✓ Ro5	✓ Clean	`CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1`
CHEMBL3785153	Q5AJ71	6.87	301.3 Da LogP 1.41 TPSA 101.6	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccccc21`
CHEMBL2331766	Q5AJ71	6.86	334.4 Da LogP 2.56 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1`
CHEMBL2376274	Q5AJ71	6.86	321.4 Da LogP 1.59 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1`
CHEMBL3785735	Q5AJ71	6.86	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1ccccc1S(N)(=O)=O)C(=O)N2`
CHEMBL2047796	Q5AJ71	6.85	307.3 Da LogP 1.91 TPSA 110.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1`
CHEMBL2331761	Q5AJ71	6.84	320.4 Da LogP 1.62 TPSA 113.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1`
CHEMBL2047839	Q5AJ71	6.81	332.3 Da LogP 1.78 TPSA 134.3	✓ Ro5	✓ Clean	`N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1`
CHEMBL3786062	Q5AJ71	6.81	394.3 Da LogP 2.19 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21`
CHEMBL3633555	Q5AJ71	6.80	315.4 Da LogP 1.72 TPSA 101.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2`
ZYX	P53615	6.79	200.3 Da LogP -0.16 TPSA 86.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)S(=O)(=O)N`
M28	P53615	6.78	229.3 Da LogP 0.35 TPSA 97.5	✓ Ro5	✓ Clean	`c1cc(ccc1CCC(=O)O)S(=O)(=O)N`
6M9	Q3I4V7	6.76	133.9 Da LogP -0.10 TPSA 29.5	✓ Ro5	✓ Clean	`B1(c2ccccc2CO1)O`
CHEMBL3785827	Q5AJ71	6.75	349.8 Da LogP 2.08 TPSA 92.8	✓ Ro5	✓ Clean	`CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21`
CHEMBL4174497	Q3I4V7	6.74	298.2 Da LogP 2.02 TPSA 53.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1`
CHEMBL4176682	Q3I4V7	6.70	284.1 Da LogP 1.71 TPSA 53.5	✓ Ro5	✓ Clean	`OB1OCc2ccc(NC(=S)Nc3ccccc3)cc21`

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
ZINC100019188	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C`
ZINC1099	1.000	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)O)cc1`
ZINC12503151	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C`
ZINC12522340	1.000	251.1 Da LogP 0.68 TPSA 86.2	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1Br`
ZINC13488094	1.000	251.1 Da LogP 1.06 TPSA 72.2	✓ Ro5	✓ Clean	`NS(=O)(=O)Nc1ccc(Br)cc1`
ZINC13612334	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@…`
ZINC13783493	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC15052537	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1530619	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530620	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc…`
ZINC1530621	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530622	1.000	324.4 Da LogP 0.61 TPSA 106.3	✓ Ro5	✓ Clean	`CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21`
ZINC1530783	1.000	285.7 Da LogP -0.78 TPSA 146.3	✓ Ro5	✓ Clean	`Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O`
ZINC1543366	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC154642	1.000	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1`
ZINC1863454	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1863457	1.000	330.4 Da LogP 4.17 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O`
ZINC20229	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC23586802	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC253917094	1.000	236.3 Da LogP -1.42 TPSA 107.4	✓ Ro5	✓ Clean	`CC(=O)N=c1sc(S(N)(=O)=O)nn1C`
ZINC2570895	1.000	381.4 Da LogP 3.51 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC3813042	1.000	222.3 Da LogP -0.86 TPSA 115.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nnc(S(N)(=O)=O)s1`
ZINC3831557	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC3831559	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@…`
ZINC4321	1.000	212.2 Da LogP 0.62 TPSA 86.2	✓ Ro5	✓ Clean	`NS(=O)(=O)Cc1noc2ccccc12`
ZINC43574047	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(N)(=O)…`
ZINC4369096	1.000	236.1 Da LogP 1.10 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Br)cc1`
ZINC56721	1.000	258.3 Da LogP 1.34 TPSA 82.3	✓ Ro5	✓ Clean	`CCOc1ccc2nc(S(N)(=O)=O)sc2c1`
ZINC56863626	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(N)(=O)=O)OC(C)(…`
ZINC57008	1.000	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC`
ZINC600748	1.000	385.9 Da LogP 2.27 TPSA 122.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)…`
ZINC6694	1.000	314.4 Da LogP 2.96 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1`
ZINC896918	1.000	305.2 Da LogP 0.29 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1`
ZINC95616603	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C…`
ZINC96085732	1.000	339.4 Da LogP -0.40 TPSA 115.5	✓ Ro5	✓ Clean	`CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@]3(COS(N)(=O)=…`
ZINC71792114	0.875	263.3 Da LogP 1.49 TPSA 80.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ccc(CO)cc2)cc1`
ZINC154566	0.870	257.2 Da LogP 2.83 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1C(=O)O`
ZINC90225763	0.857	312.2 Da LogP 2.76 TPSA 60.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1`
ZINC32251779	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC32251782	0.852	341.4 Da LogP 0.56 TPSA 101.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1ccc(S(N)(=O)=O)cc1OC`
ZINC1846145	0.839	367.5 Da LogP 0.95 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1CC1CC1`
ZINC38725165	0.837	395.4 Da LogP 3.82 TPSA 78.0	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)…`
ZINC4247392	0.833	348.4 Da LogP 4.57 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1Nc1ccccc1C(=O)O`
ZINC601298	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC967922	0.833	354.5 Da LogP 1.70 TPSA 75.7	✓ Ro5	✓ Clean	`CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC`
ZINC19892	0.829	321.8 Da LogP 3.20 TPSA 88.0	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1`
ZINC100297010	0.818	294.3 Da LogP 3.64 TPSA 74.6	✓ Ro5	Alert	`O=C(/C=C(O)/C(O)=C/C(=O)c1ccccc1)c1ccccc1`
ZINC4214355	0.815	327.4 Da LogP 0.17 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C`
ZINC731	0.815	327.4 Da LogP 0.17 TPSA 101.7	✓ Ro5	✓ Clean	`COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1C`
ZINC3814698	0.814	385.3 Da LogP 3.34 TPSA 78.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)…`

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.