Protein profile

KP13_04706

Formyltetrahydrofolate deformylase

Genome: KpKP13

Gene: purU AHE44030.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUZ9

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Amino acids 280

Annotations 5

Features 37

PDB binders 23

Druggability 0.407

Overview

Basic information about this protein and its source genome.

Accession: KP13_04706
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: purU AHE44030.1
Status: annotated
Amino acids: 280
Structure source: AlphaFold + ColabFold

3.5.1.10

GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones. GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate. GO:0008864 Catalysis of the reaction: 10-formyltetrahydrofolate + H2O = (6S)-5,6,7,8-tetrahydrofolate + formate + H+. GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.857
Human E-value: 2.06e-16
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.357
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.29

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 0.407

Structure A0A0H3GUZ9

Pocket Pocket 11

P2Rank 0.442

Structure A0A0H3GUZ9

Pocket Pocket 1

ColabFold model

FPocket 0.562 · Pocket 10

P2Rank 0.535 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 180 / 4744 genomes with a hit

Normalized 0.038

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.1.10

Gene Ontology (GO)

GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0008864 Catalysis of the reaction: 10-formyltetrahydrofolate + H2O = (6S)-5,6,7,8-tetrahydrofolate + formate + H+.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.

Sequence Features

Domain/signature hits from InterPro and related databases.

37 records

Show feature table

Start	End	DB	Term	Name
8	280	NCBIfam	TIGR00655	formyltetrahydrofolate deformylase
8	280	InterPro	IPR004810	Formyltetrahydrofolate deformylase
3	279	PANTHER	PTHR42706	FORMYLTETRAHYDROFOLATE DEFORMYLASE
3	279	InterPro	IPR004810	Formyltetrahydrofolate deformylase
8	71	CDD	cd04875	ACT_F4HF-DF
8	71	InterPro	IPR044074	Formyltetrahydrofolate deformylase, ACT domain
6	56	SUPERFAMILY	SSF55021	ACT-like
6	56	InterPro	IPR045865	ACT-like domain
2	79	Gene3D	G3DSA:3.30.70.260	-
85	280	CDD	cd08648	FMT_core_Formyl-FH4-Hydrolase_C
85	280	InterPro	IPR041729	Formyltetrahydrofolate deformylase, C-terminal hydrolase domain
86	279	SUPERFAMILY	SSF53328	Formyltransferase
86	279	InterPro	IPR036477	Formyl transferase, N-terminal domain superfamily
84	280	FunFam	G3DSA:3.40.50.170:FF:000001	Formyltetrahydrofolate deformylase
4	280	PIRSF	PIRSF036480	FormyFH4_hydr
8	69	Pfam	PF01842	ACT domain
8	69	InterPro	IPR002912	ACT domain
41	53	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
41	53	InterPro	IPR004810	Formyltetrahydrofolate deformylase
108	135	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
108	135	InterPro	IPR004810	Formyltetrahydrofolate deformylase
9	35	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
9	35	InterPro	IPR004810	Formyltetrahydrofolate deformylase
86	108	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
86	108	InterPro	IPR004810	Formyltetrahydrofolate deformylase
254	279	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
254	279	InterPro	IPR004810	Formyltetrahydrofolate deformylase
232	254	PRINTS	PR01575	Formyltetrahydrofolate deformylase signature
232	254	InterPro	IPR004810	Formyltetrahydrofolate deformylase
4	77	FunFam	G3DSA:3.30.70.260:FF:000021	Formyltetrahydrofolate deformylase
84	280	Gene3D	G3DSA:3.40.50.170	-
8	86	ProSiteProfiles	PS51671	ACT domain profile.
8	86	InterPro	IPR002912	ACT domain
4	280	Hamap	MF_01927	Formyltetrahydrofolate deformylase [purU].
4	280	InterPro	IPR004810	Formyltetrahydrofolate deformylase
86	262	Pfam	PF00551	Formyl transferase
86	262	InterPro	IPR002376	Formyl transferase, N-terminal

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_A0A0H3GUZ9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04706	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
11				0.407
1				0.368
2				0.316

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	5.08	0.232
2	2.72	0.082
3	2.1	0.048
4	1.91	0.039

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
10				0.562
22				0.342
3				0.202

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	5.72	0.277
2	3.07	0.102
3	2.66	0.078
4	2.15	0.05

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.

147 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
138	1JKX	P08179	752.6 Da LogP -2.34 TPSA 353.5	3 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](Cc2…`
3YA	4ZYU	P22102	472.5 Da LogP 2.18 TPSA 175.5	✓ Ro5	✓ Clean	`c1cc(ccc1CCCCc2cc3c(s2)NC(=NC3=O)N)C(=O)N[C@@H]…`
3YB	4ZYX	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCCc2cc3c…`
3YC	4ZYY	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@…`
3YD	4ZYZ	P22102	407.4 Da LogP 0.76 TPSA 191.3	1 viol.	✓ Clean	`c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCC(=O)N[C@@H](CC…`
3YE	4ZZ0	P22102	421.5 Da LogP 1.15 TPSA 191.3	1 viol.	✓ Clean	`c1c([nH]c2c1C(=O)NC(=N2)N)CCCCCCCC(=O)N[C@@H](C…`
3YF	4ZZ1	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCc2cc3c(…`
3YG	4ZZ2	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1c(csc1CCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@@H…`
4DW	4ZZ3	P22102	425.4 Da LogP 0.44 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
83A	5J9F	P22102	442.4 Da LogP 0.54 TPSA 203.3	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCc2cc3c…`
DXZ	4EW3	P22102	477.5 Da LogP 1.41 TPSA 201.5	1 viol.	✓ Clean	`CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[…`
DZF	1CDE	P08179	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(…`
FLC	3NRB	Q88LI9	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
G71	4ZYV	P22102	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`c1cc(sc1CCCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@…`
G94	4ZYW	P22102	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H…`
GAR	1MEN	P22102	284.2 Da LogP -4.65 TPSA 177.2	✓ Ro5	✓ Clean	`C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(…`
KEU	1NJS	P22102	549.5 Da LogP -0.91 TPSA 237.3	2 viol.	✓ Clean	`c1cc(ccc1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)…`
KT3	1RC1	P22102	803.7 Da LogP -0.56 TPSA 375.0	3 viol.	✓ Clean	`c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O…`
KT5	1RC0	P22102	1061.9 Da LogP -1.86 TPSA 507.8	3 viol.	✓ Clean	`c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C(F)(F)F)(O…`
NHR	1C3E	P08179	482.4 Da LogP 1.38 TPSA 213.0	1 viol.	✓ Clean	`c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)…`
NHS	1C2T	P08179	482.4 Da LogP 0.96 TPSA 212.8	1 viol.	✓ Clean	`c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(=N3)N)C(=O)O…`
U89	1GAR	P08179	715.7 Da LogP -0.31 TPSA 317.7	3 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCC2=C…`
V97	7JG0	P22102	478.6 Da LogP 2.24 TPSA 175.5	✓ Ro5	✓ Clean	`c1cc(sc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[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
CHEMBL279302	Q64737	10.74	458.5 Da LogP 1.04 TPSA 199.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)NC(CCC(=O)O)C(…`
CHEMBL607957	Q64737	9.60	782.7 Da LogP -1.10 TPSA 341.6	3 viol.	✓ Clean	`Nc1nc(O)c2cc(CN(C(=O)CSCC(=O)NC3O[C@H](COP(=O)(…`
CHEMBL4643623	P22102	9.52	473.5 Da LogP 1.61 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4465095	P22102	9.15	479.5 Da LogP 1.65 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4636872	P22102	9.02	456.5 Da LogP 0.93 TPSA 203.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL192632	P22102	9.00	441.4 Da LogP 1.06 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4538151	P22102	9.00	459.4 Da LogP 1.20 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4445651	P22102	8.92	465.5 Da LogP 1.26 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4214638	P22102	8.89	456.5 Da LogP 0.84 TPSA 204.2	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4557278	P22102	8.70	474.4 Da LogP 0.98 TPSA 204.1	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL82261	P22102	8.70	481.6 Da LogP 1.70 TPSA 187.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2nc…`
CHEMBL4471269	P22102	8.68	470.4 Da LogP 0.09 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O…`
CHEMBL4645676	P22102	8.60	457.4 Da LogP 0.89 TPSA 200.5	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL85436	P22102	8.52	467.5 Da LogP 1.39 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@H](CCC(=O)O…`
CHEMBL82181	P22102	8.47	461.5 Da LogP 1.33 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1cccc(C(=O)NC(CCC(=O)O)C(…`
CHEMBL4205344	P22102	8.32	456.5 Da LogP 0.84 TPSA 204.2	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
CHEMBL4553188	P22102	8.30	538.4 Da LogP 1.02 TPSA 211.6	2 viol.	✓ Clean	`Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H…`
CHEMBL4467936	P22102	8.28	459.5 Da LogP 1.22 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL4638232	P22102	8.27	552.5 Da LogP 1.41 TPSA 211.6	2 viol.	✓ Clean	`Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@…`
CHEMBL4444011	P22102	8.25	484.5 Da LogP 0.48 TPSA 211.6	1 viol.	✓ Clean	`CC(=O)N(CCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O…`
CHEMBL4447805	P22102	8.18	443.4 Da LogP 0.50 TPSA 200.5	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL502528	P22102	8.14	469.5 Da LogP 1.84 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL526928	P22102	8.07	483.5 Da LogP 2.23 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL84935	P22102	8.07	469.5 Da LogP 1.49 TPSA 201.7	1 viol.	✓ Clean	`Cc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=…`
CHEMBL3086867	P22102	8.02	435.5 Da LogP 1.54 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL267890	Q64737	8.00	471.5 Da LogP 1.98 TPSA 187.8	1 viol.	✓ Clean	`CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)…`
LYA	P22102	7.93	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
CHEMBL3335605	P22102	7.92	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=…`
CHEMBL4641908	P22102	7.88	484.5 Da LogP 0.48 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)…`
CHEMBL490934	P22102	7.86	458.5 Da LogP 1.79 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
CHEMBL451819	P22102	7.85	459.5 Da LogP 0.29 TPSA 218.6	1 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)…`
CHEMBL84605	P22102	7.85	483.6 Da LogP 1.74 TPSA 201.7	1 viol.	✓ Clean	`CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(…`
CHEMBL451818	P22102	7.82	527.5 Da LogP 1.22 TPSA 218.6	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H]…`
CHEMBL82390	P22102	7.82	481.6 Da LogP 1.70 TPSA 187.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCC1CNc2n…`
CHEMBL350097	P22102	7.79	439.4 Da LogP 1.15 TPSA 188.6	✓ Ro5	✓ Clean	`Nc1nc(O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL491129	P22102	7.63	486.6 Da LogP 2.57 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL491298	P22102	7.58	500.6 Da LogP 2.96 TPSA 175.5	1 viol.	✓ Clean	`Nc1nc2sc(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL84163	P22102	7.55	467.5 Da LogP 1.39 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)…`
CHEMBL309415	P22102	7.52	481.6 Da LogP 1.35 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCC2CCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL379094	P22102	7.52	527.5 Da LogP 1.63 TPSA 218.8	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(…`
CHEMBL315627	P22102	7.50	469.5 Da LogP 1.49 TPSA 201.8	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CCCSc1c(N…`
CHEMBL522455	P22102	7.49	444.5 Da LogP 1.40 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2sc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c…`
CHEMBL315076	P22102	7.46	461.5 Da LogP 1.33 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL85871	P22102	7.46	455.5 Da LogP 1.18 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL84904	P22102	7.42	449.5 Da LogP 1.12 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL4642637	P22102	7.40	498.5 Da LogP 0.87 TPSA 211.6	1 viol.	✓ Clean	`CC(=O)N(CCCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=…`
CHEMBL38902	Q64737	7.33	480.4 Da LogP 0.21 TPSA 220.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)…`
DDF	Q64737	7.22	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[…`
CHEMBL3409335	P22102	7.21	461.5 Da LogP 1.51 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
CHEMBL279508	Q64737	7.19	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL314116	Q64737	7.19	427.5 Da LogP 1.32 TPSA 167.5	✓ Ro5	✓ Clean	`Nc1ncc2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C…`
CHEMBL3628345	P22102	7.09	447.5 Da LogP 1.67 TPSA 194.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL3628347	P22102	7.00	447.5 Da LogP 1.67 TPSA 194.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL170101	Q64737	6.92	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=…`
CHEMBL424683	P22102	6.89	551.5 Da LogP 0.91 TPSA 236.0	3 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCc3…`
CHEMBL294768	P22102	6.85	439.5 Da LogP -0.10 TPSA 226.7	2 viol.	✓ Clean	`Nc1nc(N)c(CCCNc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL3085263	Q64737	6.83	456.5 Da LogP 2.02 TPSA 174.9	1 viol.	✓ Clean	`Nc1cc2c(c(O)n1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O…`
3Y9	Q64737	6.82	455.5 Da LogP 1.45 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCCCc2cc3c([nH]2)N=C(NC3=O)N)C(=O)N[C@…`
DXY	P22102	6.75	477.5 Da LogP 1.41 TPSA 201.5	1 viol.	✓ Clean	`CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N…`
CHEMBL417696	Q64737	6.72	480.5 Da LogP -0.08 TPSA 216.9	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O…`
CHEMBL5417651	P22102	6.55	455.5 Da LogP 1.38 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
CHEMBL5429283	P22102	6.48	475.5 Da LogP 1.83 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL5438587	P22102	6.42	469.5 Da LogP 1.77 TPSA 180.4	✓ Ro5	✓ Clean	`Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL257691	P22102	6.22	576.6 Da LogP 2.11 TPSA 244.6	2 viol.	✓ Clean	`Nc1nc(N)c(CCCC(C(=O)c2nc3ccccc3o2)c2ccc(C(=O)N[…`
CHEMBL66389	Q64737	6.14	457.5 Da LogP 1.59 TPSA 187.8	1 viol.	✓ Clean	`CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C…`
CHEMBL84045	P22102	6.08	449.5 Da LogP 1.12 TPSA 201.7	1 viol.	✓ Clean	`Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL452324	P22102	6.07	461.5 Da LogP 0.69 TPSA 210.7	1 viol.	✓ Clean	`CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@…`
CHEMBL2107361	P22102	—	463.5 Da LogP 0.99 TPSA 187.5	1 viol.	✓ Clean	`Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1…`
CHEMBL2360464	P22102	—	471.4 Da LogP -8.00 TPSA 196.9	✓ Ro5	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C…`
CHEMBL3989962	P22102	—	705.7 Da LogP -5.66 TPSA 427.7	3 viol.	✓ Clean	`NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(…`
CHEMBL4435608	P22102	—	470.4 Da LogP 0.15 TPSA 211.6	1 viol.	✓ Clean	`CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)…`
CHEMBL4515056	P22102	—	476.5 Da LogP 0.21 TPSA 211.6	1 viol.	✓ Clean	`CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)…`
CHEMBL5315053	P22102	—	445.4 Da LogP -0.16 TPSA 222.8	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
CHEMBL6068329	P22102	—	503.6 Da LogP -8.00 TPSA 196.9	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C…`

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
ZINC1637602	1.000	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H…`
ZINC8577213	1.000	443.5 Da LogP 1.03 TPSA 187.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H](CCc1ccc(C(=O)N[C@@H](CCC…`
ZINC1689613	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@@H](CCC…`
ZINC1689614	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@@H](CC…`
ZINC1689615	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H](CNc1ccc(C(=O)N[C@H](CCC(…`
ZINC1689616	0.855	442.5 Da LogP 0.91 TPSA 193.5	1 viol.	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H](CNc1ccc(C(=O)N[C@H](CCC…`
ZINC6142389	0.803	433.4 Da LogP 0.21 TPSA 200.6	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@@H](CCc1ccc(C(=O)N[C@@H…`
ZINC13514732	0.790	439.4 Da LogP 0.73 TPSA 188.4	✓ Ro5	✓ Clean	`Nc1nc(=O)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC4658141	0.785	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@H](C…`
ZINC4658144	0.785	443.5 Da LogP 0.62 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@H](…`
ZINC72124809	0.769	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC8618632	0.768	459.5 Da LogP 0.52 TPSA 211.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H](CCNc1ccc(C(=O)N[C@H](CC…`
ZINC8627115	0.768	459.5 Da LogP 0.52 TPSA 211.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)N[C@H](CCC…`
ZINC116645807	0.716	447.5 Da LogP 1.12 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)…`
ZINC256014503	0.691	443.4 Da LogP 0.48 TPSA 204.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[C@@H…`
ZINC256014504	0.691	443.4 Da LogP 0.48 TPSA 204.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC(=O)[C@H]2CCc1ccc(C(=O)N[C@@H]…`
ZINC103578168	0.676	443.4 Da LogP 0.07 TPSA 204.6	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[…`
ZINC13887836	0.667	429.4 Da LogP 0.54 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)[C@@H](CCc1ccc(C(=O)N[C@@H](…`
ZINC29318450	0.662	458.5 Da LogP 1.04 TPSA 199.8	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)CC[C@H](CCNc1ccc(C(=O)N[C@@H](CC…`
ZINC77301930	0.646	431.4 Da LogP -0.20 TPSA 218.6	1 viol.	✓ Clean	`Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=…`
ZINC1540998	0.632	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1851132	0.632	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)…`
ZINC28260958	0.629	454.4 Da LogP 0.52 TPSA 201.2	✓ Ro5	✓ Clean	`Nc1nc2ncc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O…`
ZINC13515262	0.623	439.4 Da LogP 1.17 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC1995991	0.623	439.4 Da LogP 1.17 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2ccc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC3806981	0.622	433.4 Da LogP 0.21 TPSA 200.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H]…`
ZINC17106166	0.614	456.5 Da LogP 1.85 TPSA 175.5	✓ Ro5	✓ Clean	`Nc1nc2ccc(CSc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c…`
ZINC17106187	0.614	440.4 Da LogP 1.13 TPSA 184.7	✓ Ro5	✓ Clean	`Nc1nc2ccc(COc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c…`
ZINC4621661	0.614	440.4 Da LogP 1.13 TPSA 184.7	✓ Ro5	✓ Clean	`Nc1nc2ccc(COc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC11686992	0.608	441.5 Da LogP 1.74 TPSA 181.5	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@@H]2CCCc1ccc(C(=O)N[C@@H](C…`
ZINC3789075	0.608	441.5 Da LogP 1.74 TPSA 181.5	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(n1)CC[C@H]2CCCc1ccc(C(=O)N[C@@H](CC…`
ZINC13820121	0.606	440.4 Da LogP 0.56 TPSA 200.4	1 viol.	✓ Clean	`Nc1nc2ncc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)…`
ZINC31350053	0.605	458.5 Da LogP 0.03 TPSA 208.8	1 viol.	✓ Clean	`CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H…`
ZINC31350056	0.605	458.5 Da LogP 0.03 TPSA 208.8	1 viol.	✓ Clean	`CN(C[C@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H]…`
ZINC77301924	0.597	443.4 Da LogP 0.07 TPSA 204.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)[C@H](CCc1ccc(C(=O)N[C@H](CC…`
ZINC223670610	0.595	459.5 Da LogP -0.28 TPSA 194.0	1 viol.	✓ Clean	`CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H…`
ZINC3870062	0.595	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@H]…`
ZINC8536462	0.592	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc(=O)c2c([nH]1)NC[C@H](CN(C=O)c1ccc(C(=O)N[…`
ZINC8628600	0.592	473.5 Da LogP 0.13 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c([nH]c(N)nc2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C…`
ZINC8628601	0.592	473.5 Da LogP 0.13 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c([nH]c(N)nc2=O)NC[C@H]1CCNc1ccc(C(=O)N[C@…`
ZINC1543800	0.587	449.5 Da LogP 0.68 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H]…`
ZINC3806974	0.587	449.5 Da LogP 0.68 TPSA 187.5	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)C[C@H](CCc1ccc(C(=O)N[C@@H](…`
ZINC585668451	0.587	459.5 Da LogP 0.14 TPSA 194.2	1 viol.	✓ Clean	`CN(c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)[C@@H]…`
ZINC8628705	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@@H](C…`
ZINC8628706	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@H]1CCN(c3ccc(C(=O)N[C@H](CC…`
ZINC8628707	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@@H](…`
ZINC8628708	0.582	470.5 Da LogP 0.19 TPSA 194.0	1 viol.	✓ Clean	`Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@H](C…`
ZINC2004188	0.581	467.4 Da LogP 0.72 TPSA 195.8	✓ Ro5	✓ Clean	`Nc1nc2ccc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(…`
ZINC8618631	0.577	459.5 Da LogP 0.11 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@@H]…`
ZINC8627114	0.577	459.5 Da LogP 0.11 TPSA 211.6	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H…`

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.