FAIRMol

ulfkktlib_975

ID 23

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

SMILES: N#Cc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2S+ | MW: 313.40500000000003

LogP: 4.9210800000000035 | TPSA: 37.93

HBA/HBD: 2/- | RotB: 2

InChIKey: CGUYSXANUFIHAT-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

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

Functional group

Nitrile

Ring system

Benzene ×2 Pyridine Isoquinoline Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.237730-
DOCK_BASE_INTER_RANK-1.286160-
DOCK_BASE_INTER_RANK-1.013870-
DOCK_BASE_INTER_RANK-1.179720-
DOCK_BASE_INTER_RANK-1.416590-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK0.422178-
DOCK_FINAL_RANK1.511078-
DOCK_FINAL_RANK1.710735-
DOCK_FINAL_RANK-0.091298-
DOCK_FINAL_RANK1.395001-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.623009-
DOCK_MAX_CLASH_OVERLAP0.623027-
DOCK_MAX_CLASH_OVERLAP0.622998-
DOCK_MAX_CLASH_OVERLAP0.623014-
DOCK_MAX_CLASH_OVERLAP0.622993-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.385090-
DOCK_PRE_RANK0.412113-
DOCK_PRE_RANK1.699563-
DOCK_PRE_RANK1.500752-
DOCK_PRE_RANK-0.106342-
DOCK_PRIMARY_POSE_ID276-
DOCK_PRIMARY_POSE_ID4937-
DOCK_PRIMARY_POSE_ID1589-
DOCK_PRIMARY_POSE_ID10468-
DOCK_PRIMARY_POSE_ID5595-
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_t09-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:SER207;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA10;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1-
DOCK_SCORE-22.708100-
DOCK_SCORE-33.540900-
DOCK_SCORE-26.431500-
DOCK_SCORE-27.929800-
DOCK_SCORE-29.407600-
DOCK_SCORE_INTER-23.319100-
DOCK_SCORE_INTER-29.581600-
DOCK_SCORE_INTER-28.467900-
DOCK_SCORE_INTER-32.581500-
DOCK_SCORE_INTER-27.133600-
DOCK_SCORE_INTER_KCAL-6.480752-
DOCK_SCORE_INTER_KCAL-7.065447-
DOCK_SCORE_INTER_KCAL-7.781961-
DOCK_SCORE_INTER_KCAL-5.569674-
DOCK_SCORE_INTER_KCAL-6.799444-
DOCK_SCORE_INTER_NORM-1.237730-
DOCK_SCORE_INTER_NORM-1.013870-
DOCK_SCORE_INTER_NORM-1.179720-
DOCK_SCORE_INTER_NORM-1.286160-
DOCK_SCORE_INTER_NORM-1.416590-
DOCK_SCORE_INTRA-0.959406-
DOCK_SCORE_INTRA0.702143-
DOCK_SCORE_INTRA0.538019-
DOCK_SCORE_INTRA0.174027-
DOCK_SCORE_INTRA0.611009-
DOCK_SCORE_INTRA_KCAL0.145937-
DOCK_SCORE_INTRA_KCAL0.128504-
DOCK_SCORE_INTRA_KCAL0.041566-
DOCK_SCORE_INTRA_KCAL0.167704-
DOCK_SCORE_INTRA_KCAL-0.229150-
DOCK_SCORE_INTRA_NORM0.023392-
DOCK_SCORE_INTRA_NORM0.026566-
DOCK_SCORE_INTRA_NORM0.030528-
DOCK_SCORE_INTRA_NORM-0.041713-
DOCK_SCORE_INTRA_NORM0.007566-
DOCK_SCORE_KCAL-8.011110-
DOCK_SCORE_KCAL-7.023888-
DOCK_SCORE_KCAL-6.313058-
DOCK_SCORE_KCAL-5.423739-
DOCK_SCORE_KCAL-6.670921-
DOCK_SCORE_NORM-0.987307-
DOCK_SCORE_NORM-1.149200-
DOCK_SCORE_NORM-1.214340-
DOCK_SCORE_NORM-1.458300-
DOCK_SCORE_NORM-1.278590-
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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H13N2S+-
DOCK_SOURCE_FORMULAC20H13N2S+-
DOCK_SOURCE_FORMULAC20H13N2S+-
DOCK_SOURCE_FORMULAC20H13N2S+-
DOCK_SOURCE_FORMULAC20H13N2S+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HBD0.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP4.921080-
DOCK_SOURCE_LOGP4.921080-
DOCK_SOURCE_LOGP4.921080-
DOCK_SOURCE_LOGP4.921080-
DOCK_SOURCE_LOGP4.921080-
DOCK_SOURCE_MW313.405000-
DOCK_SOURCE_MW313.405000-
DOCK_SOURCE_MW313.405000-
DOCK_SOURCE_MW313.405000-
DOCK_SOURCE_MW313.405000-
DOCK_SOURCE_NAMEulfkktlib_975-
DOCK_SOURCE_NAMEulfkktlib_975-
DOCK_SOURCE_NAMEulfkktlib_975-
DOCK_SOURCE_NAMEulfkktlib_975-
DOCK_SOURCE_NAMEulfkktlib_975-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA37.930000-
DOCK_SOURCE_TPSA37.930000-
DOCK_SOURCE_TPSA37.930000-
DOCK_SOURCE_TPSA37.930000-
DOCK_SOURCE_TPSA37.930000-
DOCK_STRAIN_DELTA11.024580-
DOCK_STRAIN_DELTA4.887352-
DOCK_STRAIN_DELTA4.237073-
DOCK_STRAIN_DELTA4.480501-
DOCK_STRAIN_DELTA6.144555-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT16-
DOCK_TARGETT08-
DOCK_TARGETT09-
EXACT_MASS313.07939583609004Da
FORMULAC20H13N2S+-
HBA2-
HBD0-
LOGP4.9210800000000035-
MOL_WEIGHT313.40500000000003g/mol
QED_SCORE0.5173045113186892-
ROTATABLE_BONDS2-
TPSA37.93A^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
T08 T08 selection_import_t08 1
native pose available
 -0.09129784545088215 -33.5409 11 0.58 - Best pose
T01 T01 selection_import_t01 1
native pose available
 0.4221779857226626 -26.4315 13 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.3950006973288718 -27.9298 13 0.65 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.5110784718979842 -29.4076 14 0.67 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.7107350648349646 -22.7081 6 0.50 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
196 -0.09129784545088215 -1.41659 -33.5409 1 15 11 0.58 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein contact clash; 2 cofactor-context clashes Open pose
T01 — T01 1 poses · report selection_import_t01
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
276 0.4221779857226626 -1.17972 -26.4315 2 16 13 0.62 0.20 0.20 0.20 - no geometry warning; 10 clashes; 3 protein contact clashes; 1 cofactor-context 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
234 1.3950006973288718 -1.23773 -27.9298 2 16 13 0.65 0.14 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash Open 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
177 1.5110784718979842 -1.28616 -29.4076 2 17 14 0.67 0.14 0.17 0.17 - no geometry warning; 11 clashes; 1 protein clash Open pose
T16 — T16 1 poses · report selection_import_t16
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
303 1.7107350648349646 -1.01387 -22.7081 4 12 6 0.50 - - - - no geometry warning; 10 clashes; 1 protein clash Open pose
Loading PharmaFP-250 analysis…

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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