FAIRMol

Z13784229

ID 687

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: Nn1c(Cc2cccc3ccccc23)nnc1SCc1c(Cl)cccc1Cl

Formula: C20H16Cl2N4S | MW: 415.34900000000016

LogP: 5.3350000000000035 | TPSA: 56.730000000000004

HBA/HBD: 4/1 | RotB: 5

InChIKey: MMTMHLFKQRYSQY-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Aryl ether Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond donor Gatekeeper aromatic ×3 Ionizable base

Functional group

Chlorine ×2 Sulfide

Ring system

Benzene ×3 Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.078470-
DOCK_BASE_INTER_RANK-1.017810-
DOCK_BASE_INTER_RANK-1.150070-
DOCK_BASE_INTER_RANK-1.120100-
DOCK_BASE_INTER_RANK-1.029630-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK0.611093-
DOCK_FINAL_RANK3.105857-
DOCK_FINAL_RANK0.513160-
DOCK_FINAL_RANK2.319525-
DOCK_FINAL_RANK2.276296-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.608372-
DOCK_MAX_CLASH_OVERLAP0.608320-
DOCK_MAX_CLASH_OVERLAP0.608359-
DOCK_MAX_CLASH_OVERLAP0.608311-
DOCK_MAX_CLASH_OVERLAP0.608390-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.592121-
DOCK_PRE_RANK2.303343-
DOCK_PRE_RANK0.491439-
DOCK_PRE_RANK3.087200-
DOCK_PRE_RANK2.257626-
DOCK_PRIMARY_POSE_ID5987-
DOCK_PRIMARY_POSE_ID8024-
DOCK_PRIMARY_POSE_ID6671-
DOCK_PRIMARY_POSE_ID1256-
DOCK_PRIMARY_POSE_ID1933-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO50;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO93;A:VAL87-
DOCK_SCAFFOLDc1ccc(CSc2nnc(Cc3cccc4ccccc34)[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(CSc2nnc(Cc3cccc4ccccc34)[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(CSc2nnc(Cc3cccc4ccccc34)[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(CSc2nnc(Cc3cccc4ccccc34)[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(CSc2nnc(Cc3cccc4ccccc34)[nH]2)cc1-
DOCK_SCORE-30.098500-
DOCK_SCORE-28.148800-
DOCK_SCORE-30.291300-
DOCK_SCORE-27.199800-
DOCK_SCORE-29.434800-
DOCK_SCORE_INTER-27.799900-
DOCK_SCORE_INTER-27.480900-
DOCK_SCORE_INTER-30.242800-
DOCK_SCORE_INTER-29.118800-
DOCK_SCORE_INTER-31.052000-
DOCK_SCORE_INTER_KCAL-6.954909-
DOCK_SCORE_INTER_KCAL-7.223372-
DOCK_SCORE_INTER_KCAL-6.639895-
DOCK_SCORE_INTER_KCAL-6.563703-
DOCK_SCORE_INTER_KCAL-7.416646-
DOCK_SCORE_INTER_NORM-1.017810-
DOCK_SCORE_INTER_NORM-1.120100-
DOCK_SCORE_INTER_NORM-1.078470-
DOCK_SCORE_INTER_NORM-1.029630-
DOCK_SCORE_INTER_NORM-1.150070-
DOCK_SCORE_INTRA-0.316065-
DOCK_SCORE_INTRA-0.348869-
DOCK_SCORE_INTRA0.281045-
DOCK_SCORE_INTRA-0.048509-
DOCK_SCORE_INTRA0.953479-
DOCK_SCORE_INTRA_KCAL-0.075491-
DOCK_SCORE_INTRA_KCAL-0.011586-
DOCK_SCORE_INTRA_KCAL-0.083326-
DOCK_SCORE_INTRA_KCAL0.067126-
DOCK_SCORE_INTRA_KCAL0.227735-
DOCK_SCORE_INTRA_NORM-0.012921-
DOCK_SCORE_INTRA_NORM-0.011706-
DOCK_SCORE_INTRA_NORM0.035314-
DOCK_SCORE_INTRA_NORM-0.001797-
DOCK_SCORE_INTRA_NORM0.010409-
DOCK_SCORE_KCAL-6.496563-
DOCK_SCORE_KCAL-7.188906-
DOCK_SCORE_KCAL-6.723228-
DOCK_SCORE_KCAL-7.234956-
DOCK_SCORE_KCAL-7.030384-
DOCK_SCORE_NORM-1.121900-
DOCK_SCORE_NORM-1.007400-
DOCK_SCORE_NORM-1.114760-
DOCK_SCORE_NORM-1.042550-
DOCK_SCORE_NORM-1.090180-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H16Cl2N4S-
DOCK_SOURCE_FORMULAC20H16Cl2N4S-
DOCK_SOURCE_FORMULAC20H16Cl2N4S-
DOCK_SOURCE_FORMULAC20H16Cl2N4S-
DOCK_SOURCE_FORMULAC20H16Cl2N4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP5.335000-
DOCK_SOURCE_LOGP5.335000-
DOCK_SOURCE_LOGP5.335000-
DOCK_SOURCE_LOGP5.335000-
DOCK_SOURCE_LOGP5.335000-
DOCK_SOURCE_MW415.349000-
DOCK_SOURCE_MW415.349000-
DOCK_SOURCE_MW415.349000-
DOCK_SOURCE_MW415.349000-
DOCK_SOURCE_MW415.349000-
DOCK_SOURCE_NAMEZ13784229-
DOCK_SOURCE_NAMEZ13784229-
DOCK_SOURCE_NAMEZ13784229-
DOCK_SOURCE_NAMEZ13784229-
DOCK_SOURCE_NAMEZ13784229-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA56.730000-
DOCK_SOURCE_TPSA56.730000-
DOCK_SOURCE_TPSA56.730000-
DOCK_SOURCE_TPSA56.730000-
DOCK_SOURCE_TPSA56.730000-
DOCK_STRAIN_DELTA14.726567-
DOCK_STRAIN_DELTA15.008308-
DOCK_STRAIN_DELTA14.714330-
DOCK_STRAIN_DELTA17.423996-
DOCK_STRAIN_DELTA12.257720-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT10-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT12-
EXACT_MASS414.047272872Da
FORMULAC20H16Cl2N4S-
HBA4-
HBD1-
LOGP5.3350000000000035-
MOL_WEIGHT415.34900000000016g/mol
QED_SCORE0.35342587041485113-
ROTATABLE_BONDS5-
TPSA56.730000000000004A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T09 T09 selection_import_t09 1
native pose available
 0.5131596875696631 -30.2913 12 0.57 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.6110929766522484 -30.0985 12 0.57 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.276295995643403 -29.4348 11 0.69 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.3195254778524115 -28.1488 7 0.35 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.1058572745469006 -27.1998 15 0.88 - Best pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
569 0.5131596875696631 -1.1201 -30.2913 2 17 12 0.57 0.00 0.17 0.17 - no geometry warning; 11 clashes; 2 protein contact clashes Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
578 0.6110929766522484 -1.15007 -30.0985 3 17 12 0.57 0.00 0.20 0.20 - no geometry warning; 9 clashes; 4 protein contact clashes Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
572 2.276295995643403 -1.07847 -29.4348 7 11 11 0.69 0.50 0.40 0.40 - no geometry warning; 9 clashes; 1 protein clash Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
578 2.3195254778524115 -1.02963 -28.1488 3 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
575 3.1058572745469006 -1.01781 -27.1998 7 16 15 0.88 0.23 0.27 0.36 - no geometry warning; 10 clashes; 2 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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