FAIRMol

Z27504791

ID 907

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: C[C@H](NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccc(S(N)(=O)=O)cc1

Formula: C19H20N4O4S | MW: 400.46000000000015

LogP: 1.3804999999999994 | TPSA: 135.01

HBA/HBD: 5/3 | RotB: 6

InChIKey: HHRFLQNTWASYFZ-LBPRGKRZSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.036210-
DOCK_BASE_INTER_RANK-0.946279-
DOCK_BASE_INTER_RANK-1.238550-
DOCK_BASE_INTER_RANK-1.039120-
DOCK_BASE_INTER_RANK-0.848421-
DOCK_BASE_INTER_RANK-0.809508-
DOCK_BASE_INTER_RANK-0.740682-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.203250-
DOCK_FINAL_RANK1.643689-
DOCK_FINAL_RANK1.930995-
DOCK_FINAL_RANK2.515243-
DOCK_FINAL_RANK4.555476-
DOCK_FINAL_RANK4.027811-
DOCK_FINAL_RANK4.149815-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3481-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
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_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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.634539-
DOCK_MAX_CLASH_OVERLAP0.619759-
DOCK_MAX_CLASH_OVERLAP0.619798-
DOCK_MAX_CLASH_OVERLAP0.634430-
DOCK_MAX_CLASH_OVERLAP0.634479-
DOCK_MAX_CLASH_OVERLAP0.634455-
DOCK_MAX_CLASH_OVERLAP0.619756-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.151649-
DOCK_PRE_RANK1.611087-
DOCK_PRE_RANK1.902619-
DOCK_PRE_RANK2.479538-
DOCK_PRE_RANK4.505378-
DOCK_PRE_RANK4.008121-
DOCK_PRE_RANK4.114132-
DOCK_PRIMARY_POSE_ID1226-
DOCK_PRIMARY_POSE_ID2563-
DOCK_PRIMARY_POSE_ID5259-
DOCK_PRIMARY_POSE_ID5929-
DOCK_PRIMARY_POSE_ID9323-
DOCK_PRIMARY_POSE_ID10723-
DOCK_PRIMARY_POSE_ID13404-
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_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR114;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU348;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_SCAFFOLDO=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1-
DOCK_SCORE-28.994200-
DOCK_SCORE-23.437500-
DOCK_SCORE-31.636700-
DOCK_SCORE-27.225800-
DOCK_SCORE-22.904100-
DOCK_SCORE-25.154300-
DOCK_SCORE-21.236900-
DOCK_SCORE_INTER-29.014000-
DOCK_SCORE_INTER-26.495800-
DOCK_SCORE_INTER-34.679300-
DOCK_SCORE_INTER-29.095300-
DOCK_SCORE_INTER-23.755800-
DOCK_SCORE_INTER-22.666200-
DOCK_SCORE_INTER-20.739100-
DOCK_SCORE_INTER_KCAL-6.929878-
DOCK_SCORE_INTER_KCAL-6.328416-
DOCK_SCORE_INTER_KCAL-8.283012-
DOCK_SCORE_INTER_KCAL-6.949296-
DOCK_SCORE_INTER_KCAL-5.673978-
DOCK_SCORE_INTER_KCAL-5.413731-
DOCK_SCORE_INTER_KCAL-4.953451-
DOCK_SCORE_INTER_NORM-1.036210-
DOCK_SCORE_INTER_NORM-0.946279-
DOCK_SCORE_INTER_NORM-1.238550-
DOCK_SCORE_INTER_NORM-1.039120-
DOCK_SCORE_INTER_NORM-0.848421-
DOCK_SCORE_INTER_NORM-0.809508-
DOCK_SCORE_INTER_NORM-0.740682-
DOCK_SCORE_INTRA0.019813-
DOCK_SCORE_INTRA3.058290-
DOCK_SCORE_INTRA3.042650-
DOCK_SCORE_INTRA1.869510-
DOCK_SCORE_INTRA0.851676-
DOCK_SCORE_INTRA-2.488050-
DOCK_SCORE_INTRA-0.497776-
DOCK_SCORE_INTRA_KCAL0.004732-
DOCK_SCORE_INTRA_KCAL0.730460-
DOCK_SCORE_INTRA_KCAL0.726725-
DOCK_SCORE_INTRA_KCAL0.446525-
DOCK_SCORE_INTRA_KCAL0.203419-
DOCK_SCORE_INTRA_KCAL-0.594261-
DOCK_SCORE_INTRA_KCAL-0.118892-
DOCK_SCORE_INTRA_NORM0.000708-
DOCK_SCORE_INTRA_NORM0.109225-
DOCK_SCORE_INTRA_NORM0.108666-
DOCK_SCORE_INTRA_NORM0.066768-
DOCK_SCORE_INTRA_NORM0.030417-
DOCK_SCORE_INTRA_NORM-0.088859-
DOCK_SCORE_INTRA_NORM-0.017778-
DOCK_SCORE_KCAL-6.925149-
DOCK_SCORE_KCAL-5.597953-
DOCK_SCORE_KCAL-7.556299-
DOCK_SCORE_KCAL-6.502773-
DOCK_SCORE_KCAL-5.470553-
DOCK_SCORE_KCAL-6.008004-
DOCK_SCORE_KCAL-5.072349-
DOCK_SCORE_NORM-1.035510-
DOCK_SCORE_NORM-0.837054-
DOCK_SCORE_NORM-1.129880-
DOCK_SCORE_NORM-0.972348-
DOCK_SCORE_NORM-0.818004-
DOCK_SCORE_NORM-0.898367-
DOCK_SCORE_NORM-0.758460-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_FORMULAC19H20N4O4S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_LOGP1.380500-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_MW400.460000-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_NAMEZ27504791-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_SOURCE_TPSA135.010000-
DOCK_STRAIN_DELTA35.553324-
DOCK_STRAIN_DELTA25.227679-
DOCK_STRAIN_DELTA22.451311-
DOCK_STRAIN_DELTA27.119916-
DOCK_STRAIN_DELTA34.822219-
DOCK_STRAIN_DELTA15.663785-
DOCK_STRAIN_DELTA27.107120-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS400.12052611999997Da
FORMULAC19H20N4O4S-
HBA5-
HBD3-
LOGP1.3804999999999994-
MOL_WEIGHT400.46000000000015g/mol
QED_SCORE0.5743947083658002-
ROTATABLE_BONDS6-
TPSA135.01A^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
T04 T04 selection_import_t04 1
native pose available
 1.6436894146790064 -23.4375 13 0.68 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.9309945238469914 -31.6367 16 0.84 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.2032501877030084 -28.9942 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.51524262721069 -27.2258 16 0.76 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.027810809821197 -25.1543 5 0.42 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.149815159392695 -21.2369 7 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.5554762834061915 -22.9041 9 0.60 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
530 1.6436894146790064 -0.946279 -23.4375 1 14 13 0.68 0.17 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 25.2 Open 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
518 1.9309945238469914 -1.23855 -31.6367 6 21 16 0.84 0.17 0.20 0.40 - no geometry warning; 10 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.5 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
548 2.2032501877030084 -1.03621 -28.9942 5 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.6 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
511 2.51524262721069 -1.03912 -27.2258 6 20 16 0.76 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 27.1 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
558 4.027810809821197 -0.809508 -25.1543 5 12 5 0.42 - - - - no geometry warning; 10 clashes; 3 protein clashes Open pose
T20 — T20 1 poses · report selection_import_t20
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 4.149815159392695 -0.740682 -21.2369 6 8 7 0.88 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 27.1 Open pose
T14 — T14 1 poses · report selection_import_t14
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
515 4.5554762834061915 -0.848421 -22.9041 7 16 9 0.60 0.50 0.60 0.60 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 34.8 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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