FAIRMol

Z19281948

ID 1189

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

SMILES: O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1

Formula: C20H16N4OS2 | MW: 392.50900000000007

LogP: 4.726600000000003 | TPSA: 59.81

HBA/HBD: 5/1 | RotB: 6

InChIKey: CYRPZNLZOLVKKM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfide

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.044190-
DOCK_BASE_INTER_RANK-1.166180-
DOCK_BASE_INTER_RANK-1.351690-
DOCK_BASE_INTER_RANK-0.994231-
DOCK_BASE_INTER_RANK-1.160160-
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_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.817819-
DOCK_FINAL_RANK3.212998-
DOCK_FINAL_RANK0.724038-
DOCK_FINAL_RANK3.448988-
DOCK_FINAL_RANK2.158527-
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:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL311-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.622342-
DOCK_MAX_CLASH_OVERLAP0.622350-
DOCK_MAX_CLASH_OVERLAP0.622283-
DOCK_MAX_CLASH_OVERLAP0.622276-
DOCK_MAX_CLASH_OVERLAP0.694971-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.792619-
DOCK_PRE_RANK3.184879-
DOCK_PRE_RANK0.698309-
DOCK_PRE_RANK3.430738-
DOCK_PRE_RANK2.134523-
DOCK_PRIMARY_POSE_ID1880-
DOCK_PRIMARY_POSE_ID3195-
DOCK_PRIMARY_POSE_ID5245-
DOCK_PRIMARY_POSE_ID7947-
DOCK_PRIMARY_POSE_ID12693-
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_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccccc1-
DOCK_SCORE-26.670400-
DOCK_SCORE-32.048500-
DOCK_SCORE-35.080300-
DOCK_SCORE-26.380000-
DOCK_SCORE-30.459700-
DOCK_SCORE_INTER-28.193100-
DOCK_SCORE_INTER-31.486800-
DOCK_SCORE_INTER-36.495700-
DOCK_SCORE_INTER-26.844200-
DOCK_SCORE_INTER-31.324400-
DOCK_SCORE_INTER_KCAL-6.733809-
DOCK_SCORE_INTER_KCAL-7.520496-
DOCK_SCORE_INTER_KCAL-8.716852-
DOCK_SCORE_INTER_KCAL-6.411630-
DOCK_SCORE_INTER_KCAL-7.481708-
DOCK_SCORE_INTER_NORM-1.044190-
DOCK_SCORE_INTER_NORM-1.166180-
DOCK_SCORE_INTER_NORM-1.351690-
DOCK_SCORE_INTER_NORM-0.994231-
DOCK_SCORE_INTER_NORM-1.160160-
DOCK_SCORE_INTRA1.522650-
DOCK_SCORE_INTRA-0.561639-
DOCK_SCORE_INTRA1.414810-
DOCK_SCORE_INTRA0.464204-
DOCK_SCORE_INTRA0.864732-
DOCK_SCORE_INTRA_KCAL0.363679-
DOCK_SCORE_INTRA_KCAL-0.134145-
DOCK_SCORE_INTRA_KCAL0.337922-
DOCK_SCORE_INTRA_KCAL0.110873-
DOCK_SCORE_INTRA_KCAL0.206538-
DOCK_SCORE_INTRA_NORM0.056395-
DOCK_SCORE_INTRA_NORM-0.020801-
DOCK_SCORE_INTRA_NORM0.052400-
DOCK_SCORE_INTRA_NORM0.017193-
DOCK_SCORE_INTRA_NORM0.032027-
DOCK_SCORE_KCAL-6.370118-
DOCK_SCORE_KCAL-7.654656-
DOCK_SCORE_KCAL-8.378789-
DOCK_SCORE_KCAL-6.300757-
DOCK_SCORE_KCAL-7.275178-
DOCK_SCORE_NORM-0.987794-
DOCK_SCORE_NORM-1.186980-
DOCK_SCORE_NORM-1.299270-
DOCK_SCORE_NORM-0.977038-
DOCK_SCORE_NORM-1.128140-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000627-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000023-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H16N4OS2-
DOCK_SOURCE_FORMULAC20H16N4OS2-
DOCK_SOURCE_FORMULAC20H16N4OS2-
DOCK_SOURCE_FORMULAC20H16N4OS2-
DOCK_SOURCE_FORMULAC20H16N4OS2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_LOGP4.726600-
DOCK_SOURCE_LOGP4.726600-
DOCK_SOURCE_LOGP4.726600-
DOCK_SOURCE_LOGP4.726600-
DOCK_SOURCE_LOGP4.726600-
DOCK_SOURCE_MW392.509000-
DOCK_SOURCE_MW392.509000-
DOCK_SOURCE_MW392.509000-
DOCK_SOURCE_MW392.509000-
DOCK_SOURCE_MW392.509000-
DOCK_SOURCE_NAMEZ19281948-
DOCK_SOURCE_NAMEZ19281948-
DOCK_SOURCE_NAMEZ19281948-
DOCK_SOURCE_NAMEZ19281948-
DOCK_SOURCE_NAMEZ19281948-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA59.810000-
DOCK_SOURCE_TPSA59.810000-
DOCK_SOURCE_TPSA59.810000-
DOCK_SOURCE_TPSA59.810000-
DOCK_SOURCE_TPSA59.810000-
DOCK_STRAIN_DELTA20.172318-
DOCK_STRAIN_DELTA22.273371-
DOCK_STRAIN_DELTA20.565726-
DOCK_STRAIN_DELTA14.329521-
DOCK_STRAIN_DELTA19.260777-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT12-
DOCK_TARGETT19-
EXACT_MASS392.07655313199996Da
FORMULAC20H16N4OS2-
HBA5-
HBD1-
LOGP4.726600000000003-
MOL_WEIGHT392.50900000000007g/mol
QED_SCORE0.482177813166753-
ROTATABLE_BONDS6-
TPSA59.81A^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
 0.7240384186004828 -35.0803 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.8178190737850075 -26.6704 11 0.55 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.158526558759975 -30.4597 9 0.33 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.2129975506717234 -32.0485 12 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.4489884962828805 -26.38 16 1.00 - 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
504 0.7240384186004828 -1.35169 -35.0803 8 14 12 0.63 0.33 0.40 0.40 - no geometry warning; 13 clashes; 4 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 20.6 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
525 1.8178190737850075 -1.04419 -26.6704 5 12 11 0.55 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.2 Open pose
T19 — T19 1 poses · report selection_import_t19
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
492 2.158526558759975 -1.16016 -30.4597 7 21 9 0.33 0.08 0.20 0.25 - no geometry warning; 10 clashes; 1 protein clash Open pose
T05 — T05 1 poses · report selection_import_t05
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
485 3.2129975506717234 -1.16618 -32.0485 7 14 12 0.71 0.29 0.33 0.60 - no geometry warning; 10 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 22.3 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
495 3.4489884962828805 -0.994231 -26.38 10 17 16 1.00 0.50 0.40 0.40 - no geometry warning; 11 clashes; 2 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…