Compound detail

SMILES: Oc1c(-c2nc(Cc3ccc(Cl)cc3)n[nH]2)ncc2cccnc12

Formula: C17H12ClN5O | MW: 337.7700000000001

LogP: 3.364700000000002 | TPSA: 87.58

HBA/HBD: 5/2 | RotB: 3

InChIKey: PSAASEUJKQTBSU-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond donor ×2 Gatekeeper aromatic

Functional group

Phenol Chlorine

Ring system

Benzene Pyridine ×2 1,2,4-Triazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.169290	-
DOCK_BASE_INTER_RANK	-1.214550	-
DOCK_BASE_INTER_RANK	-1.088880	-
DOCK_BASE_INTER_RANK	-1.036370	-
DOCK_BASE_INTER_RANK	-1.115610	-
DOCK_BASE_INTER_RANK	-0.908923	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	1.850560	-
DOCK_FINAL_RANK	1.586017	-
DOCK_FINAL_RANK	2.703621	-
DOCK_FINAL_RANK	3.610235	-
DOCK_FINAL_RANK	2.197395	-
DOCK_FINAL_RANK	3.409317	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA334	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE48	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR45	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::D:ARG287	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.647341	-
DOCK_MAX_CLASH_OVERLAP	0.647289	-
DOCK_MAX_CLASH_OVERLAP	0.648632	-
DOCK_MAX_CLASH_OVERLAP	0.646986	-
DOCK_MAX_CLASH_OVERLAP	0.646992	-
DOCK_MAX_CLASH_OVERLAP	0.647268	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.812801	-
DOCK_PRE_RANK	1.567009	-
DOCK_PRE_RANK	2.688336	-
DOCK_PRE_RANK	3.588930	-
DOCK_PRE_RANK	2.185145	-
DOCK_PRE_RANK	3.395601	-
DOCK_PRIMARY_POSE_ID	2807	-
DOCK_PRIMARY_POSE_ID	5532	-
DOCK_PRIMARY_POSE_ID	6166	-
DOCK_PRIMARY_POSE_ID	6892	-
DOCK_PRIMARY_POSE_ID	7545	-
DOCK_PRIMARY_POSE_ID	8965	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:SER112;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR45;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ASN125;A:GLN124;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336	-
DOCK_SCAFFOLD	c1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1	-
DOCK_SCAFFOLD	c1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1	-
DOCK_SCORE	-25.434100	-
DOCK_SCORE	-24.403900	-
DOCK_SCORE	-29.501000	-
DOCK_SCORE	-23.389000	-
DOCK_SCORE	-31.845300	-
DOCK_SCORE	-21.659600	-
DOCK_SCORE_INTER	-28.062900	-
DOCK_SCORE_INTER	-29.149100	-
DOCK_SCORE_INTER	-26.133000	-
DOCK_SCORE_INTER	-24.873000	-
DOCK_SCORE_INTER	-26.774500	-
DOCK_SCORE_INTER	-21.814100	-
DOCK_SCORE_INTER_KCAL	-6.702711	-
DOCK_SCORE_INTER_KCAL	-6.962146	-
DOCK_SCORE_INTER_KCAL	-6.241763	-
DOCK_SCORE_INTER_KCAL	-5.940817	-
DOCK_SCORE_INTER_KCAL	-6.394982	-
DOCK_SCORE_INTER_KCAL	-5.210211	-
DOCK_SCORE_INTER_NORM	-1.169290	-
DOCK_SCORE_INTER_NORM	-1.214550	-
DOCK_SCORE_INTER_NORM	-1.088880	-
DOCK_SCORE_INTER_NORM	-1.036370	-
DOCK_SCORE_INTER_NORM	-1.115610	-
DOCK_SCORE_INTER_NORM	-0.908923	-
DOCK_SCORE_INTRA	2.628790	-
DOCK_SCORE_INTRA	4.745260	-
DOCK_SCORE_INTRA	-3.367970	-
DOCK_SCORE_INTRA	1.483990	-
DOCK_SCORE_INTRA	-5.070770	-
DOCK_SCORE_INTRA	0.154443	-
DOCK_SCORE_INTRA_KCAL	0.627876	-
DOCK_SCORE_INTRA_KCAL	1.133386	-
DOCK_SCORE_INTRA_KCAL	-0.804426	-
DOCK_SCORE_INTRA_KCAL	0.354445	-
DOCK_SCORE_INTRA_KCAL	-1.211133	-
DOCK_SCORE_INTRA_KCAL	0.036888	-
DOCK_SCORE_INTRA_NORM	0.109533	-
DOCK_SCORE_INTRA_NORM	0.197719	-
DOCK_SCORE_INTRA_NORM	-0.140332	-
DOCK_SCORE_INTRA_NORM	0.061833	-
DOCK_SCORE_INTRA_NORM	-0.211282	-
DOCK_SCORE_INTRA_NORM	0.006435	-
DOCK_SCORE_KCAL	-6.074833	-
DOCK_SCORE_KCAL	-5.828774	-
DOCK_SCORE_KCAL	-7.046196	-
DOCK_SCORE_KCAL	-5.586369	-
DOCK_SCORE_KCAL	-7.606123	-
DOCK_SCORE_KCAL	-5.173309	-
DOCK_SCORE_NORM	-1.059750	-
DOCK_SCORE_NORM	-1.016830	-
DOCK_SCORE_NORM	-1.229210	-
DOCK_SCORE_NORM	-0.974541	-
DOCK_SCORE_NORM	-1.326890	-
DOCK_SCORE_NORM	-0.902482	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000137	-
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_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000006	-
DOCK_SCORE_SYSTEM	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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_FORMULA	C17H12ClN5O	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
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_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_LOGP	3.364700	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_MW	337.770000	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_NAME	KB_Leish_47	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_SOURCE_TPSA	87.580000	-
DOCK_STRAIN_DELTA	28.316667	-
DOCK_STRAIN_DELTA	15.041718	-
DOCK_STRAIN_DELTA	11.291966	-
DOCK_STRAIN_DELTA	17.074281	-
DOCK_STRAIN_DELTA	7.630835	-
DOCK_STRAIN_DELTA	9.484450	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T05	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
EXACT_MASS	337.073037684	Da
FORMULA	C17H12ClN5O	-
HBA	5	-
HBD	2	-
LOGP	3.364700000000002	-
MOL_WEIGHT	337.7700000000001	g/mol
QED_SCORE	0.5981645068374128	-
ROTATABLE_BONDS	3	-
TPSA	87.58	A^2

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
T11	T11	selection_import_t11	1	3.6102345461159344	-23.389	-	-	-	Best pose

T11 — T11 1 poses · report selection_import_t11

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
118	3.6102345461159344	-1.03637	-23.389	4	15	-	-	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose

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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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Edit compound

KB_Leish_47

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer