Compound detail

SMILES: C[C@H](c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)nc2n1

Formula: C15H15Cl2N7 | MW: 364.24000000000007

LogP: 3.088400000000001 | TPSA: 106.83999999999999

HBA/HBD: 7/2 | RotB: 3

InChIKey: UCTWSKPOBKSLHG-SSDOTTSWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Chlorine Clear highlight

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×2 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine Chlorine ×2

Ring system

Benzene Pyrimidine ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.231600	-
DOCK_BASE_INTER_RANK	-1.170250	-
DOCK_BASE_INTER_RANK	-0.716238	-
DOCK_BASE_INTER_RANK	-0.713226	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	9.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	3.122575	-
DOCK_FINAL_RANK	4.764137	-
DOCK_FINAL_RANK	4.867226	-
DOCK_FINAL_RANK	4.707055	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY240	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE55	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR180	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR178	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.683254	-
DOCK_MAX_CLASH_OVERLAP	0.690062	-
DOCK_MAX_CLASH_OVERLAP	0.683305	-
DOCK_MAX_CLASH_OVERLAP	0.683541	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	2.339171	-
DOCK_PRE_RANK	3.620037	-
DOCK_PRE_RANK	4.025130	-
DOCK_PRE_RANK	4.482175	-
DOCK_PRIMARY_POSE_ID	3832	-
DOCK_PRIMARY_POSE_ID	10780	-
DOCK_PRIMARY_POSE_ID	28596	-
DOCK_PRIMARY_POSE_ID	47112	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:THR180;A:TRP47;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLY240;A:LEU339;A:LYS51;A:SER282;A:THR241	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER464;A:THR397;A:THR463	-
DOCK_SCAFFOLD	c1ccc(CNc2ncc3cncnc3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(CNc2ncc3cncnc3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(CNc2ncc3cncnc3n2)cc1	-
DOCK_SCAFFOLD	c1ccc(CNc2ncc3cncnc3n2)cc1	-
DOCK_SCORE	-30.394800	-
DOCK_SCORE	-30.805300	-
DOCK_SCORE	-16.536300	-
DOCK_SCORE	-16.973100	-
DOCK_SCORE_INTER	-29.558400	-
DOCK_SCORE_INTER	-28.086000	-
DOCK_SCORE_INTER	-17.189700	-
DOCK_SCORE_INTER	-17.117400	-
DOCK_SCORE_INTER_KCAL	-7.059906	-
DOCK_SCORE_INTER_KCAL	-6.708229	-
DOCK_SCORE_INTER_KCAL	-4.105691	-
DOCK_SCORE_INTER_KCAL	-4.088423	-
DOCK_SCORE_INTER_NORM	-1.231600	-
DOCK_SCORE_INTER_NORM	-1.170250	-
DOCK_SCORE_INTER_NORM	-0.716238	-
DOCK_SCORE_INTER_NORM	-0.713226	-
DOCK_SCORE_INTRA	-0.836388	-
DOCK_SCORE_INTRA	-2.719260	-
DOCK_SCORE_INTRA	0.653398	-
DOCK_SCORE_INTRA	0.144333	-
DOCK_SCORE_INTRA_KCAL	-0.199768	-
DOCK_SCORE_INTRA_KCAL	-0.649484	-
DOCK_SCORE_INTRA_KCAL	0.156061	-
DOCK_SCORE_INTRA_KCAL	0.034473	-
DOCK_SCORE_INTRA_NORM	-0.034849	-
DOCK_SCORE_INTRA_NORM	-0.113303	-
DOCK_SCORE_INTRA_NORM	0.027225	-
DOCK_SCORE_INTRA_NORM	0.006014	-
DOCK_SCORE_KCAL	-7.259676	-
DOCK_SCORE_KCAL	-7.357723	-
DOCK_SCORE_KCAL	-3.949629	-
DOCK_SCORE_KCAL	-4.053957	-
DOCK_SCORE_NORM	-1.266450	-
DOCK_SCORE_NORM	-1.283550	-
DOCK_SCORE_NORM	-0.689013	-
DOCK_SCORE_NORM	-0.707212	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C15H15Cl2N7	-
DOCK_SOURCE_FORMULA	C15H15Cl2N7	-
DOCK_SOURCE_FORMULA	C15H15Cl2N7	-
DOCK_SOURCE_FORMULA	C15H15Cl2N7	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_LOGP	3.088400	-
DOCK_SOURCE_LOGP	3.088400	-
DOCK_SOURCE_LOGP	3.088400	-
DOCK_SOURCE_LOGP	3.088400	-
DOCK_SOURCE_MW	364.240000	-
DOCK_SOURCE_MW	364.240000	-
DOCK_SOURCE_MW	364.240000	-
DOCK_SOURCE_MW	364.240000	-
DOCK_SOURCE_NAME	KB_Leish_35	-
DOCK_SOURCE_NAME	KB_Leish_35	-
DOCK_SOURCE_NAME	KB_Leish_35	-
DOCK_SOURCE_NAME	OHD_Leishmania_407	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	106.840000	-
DOCK_SOURCE_TPSA	106.840000	-
DOCK_SOURCE_TPSA	106.840000	-
DOCK_SOURCE_TPSA	106.840000	-
DOCK_STRAIN_DELTA	25.056725	-
DOCK_STRAIN_DELTA	31.068332	-
DOCK_STRAIN_DELTA	26.034938	-
DOCK_STRAIN_DELTA	15.748004	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T07	-
DOCK_TARGET	T14	-
DOCK_TARGET	T20	-
EXACT_MASS	363.0765988400001	Da
FORMULA	C15H15Cl2N7	-
HBA	7	-
HBD	2	-
LOGP	3.088400000000001	-
MOL_WEIGHT	364.24000000000007	g/mol
QED_SCORE	0.7353341360261967	-
ROTATABLE_BONDS	3	-
TPSA	106.83999999999999	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T03	T03	dockmulti_91311c650f2e_T03	4 native pose available	3.1225749605738837	-30.3948	11	0.55	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	4 native pose available	4.707055286748198	-16.9731	7	0.88	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	4 native pose available	4.764137351182391	-30.8053	14	0.74	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	2 native pose available	4.867226381151449	-16.5363	7	0.47	-	Best pose

T03 — T03 4 poses · report dockmulti_91311c650f2e_T03

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
514	3.1225749605738837	-1.2316	-30.3948	10	17	11	0.55	0.57	0.80	0.80	-	no	geometry warning; 11 clashes; 4 protein contact clashes; high strain Δ 25.1	Open pose
513	4.199704213015665	-1.31498	-30.1723	8	17	11	0.55	0.57	0.80	0.80	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 26.0	Open pose
511	4.893061446364197	-1.31444	-30.0878	7	17	11	0.55	0.57	0.80	0.80	-	no	geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 27.8	Open pose
512	55.26043892889386	-1.14784	-21.3159	9	20	17	0.85	0.57	0.80	0.80	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash	Open pose

T20 — T20 4 poses · report dockmulti_91311c650f2e_T20

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
147	4.707055286748198	-0.713226	-16.9731	4	11	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 15.7	Open pose
146	5.396235171926832	-0.772602	-16.9951	4	10	7	0.88	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 16.1	Open pose
145	5.555211082660297	-0.776961	-15.6789	4	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.6	Open pose
144	55.21398991276847	-0.773692	-17.5705	4	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash	Open pose

T07 — T07 4 poses · report dockmulti_91311c650f2e_T07

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
342	4.764137351182391	-1.17025	-30.8053	8	14	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 31.1	Open pose
340	4.860760566575231	-1.16884	-25.2625	7	12	12	0.63	0.50	0.40	0.40	-	no	geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 26.6	Open pose
341	57.87811255701455	-1.10471	-23.01	6	14	13	0.68	0.33	0.40	0.40	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 33.6	Open pose
339	59.77774067304024	-1.1023	-23.0579	5	14	13	0.68	0.33	0.40	0.40	-	yes	excluded; hard geometry fail; 1 severe clash; 3 protein clashes	Open pose

T14 — T14 2 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
575	4.867226381151449	-0.716238	-16.5363	6	9	7	0.47	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 26.0	Open pose
574	7.1184215629651675	-0.871672	-21.7874	6	19	10	0.67	0.17	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 15.1	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

KB_Leish_35

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis