FAIRMol

NMT-TY0923

ID 651

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (34)
2D structure

SMILES: [H]/N=c1\[nH]c(SCCCc2ccccc2)nc(O)c1NS(=O)(=O)c1ccccc1N

Formula: C19H21N5O3S2 | MW: 431.5430000000002

LogP: 2.7026700000000003 | TPSA: 144.95000000000002

HBA/HBD: 7/5 | RotB: 8

InChIKey: FOYAAOKMOQFCMV-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Phenol Sulfonamide Sulfide

Ring system

Benzene ×2 Pyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.868032-
DOCK_BASE_INTER_RANK-1.151150-
DOCK_BASE_INTER_RANK-0.893438-
DOCK_BASE_INTER_RANK-0.782661-
DOCK_BASE_INTER_RANK-0.913873-
DOCK_BASE_INTER_RANK-0.914081-
DOCK_BASE_INTER_RANK-0.615403-
DOCK_BASE_INTER_RANK-0.601787-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.587247-
DOCK_FINAL_RANK3.685797-
DOCK_FINAL_RANK5.597812-
DOCK_FINAL_RANK5.971490-
DOCK_FINAL_RANK6.757643-
DOCK_FINAL_RANK4.893434-
DOCK_FINAL_RANK4.646971-
DOCK_FINAL_RANK4.545654-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY151-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.660360-
DOCK_MAX_CLASH_OVERLAP0.650811-
DOCK_MAX_CLASH_OVERLAP0.660657-
DOCK_MAX_CLASH_OVERLAP0.660274-
DOCK_MAX_CLASH_OVERLAP0.681861-
DOCK_MAX_CLASH_OVERLAP0.660314-
DOCK_MAX_CLASH_OVERLAP0.660619-
DOCK_MAX_CLASH_OVERLAP0.660405-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.124006-
DOCK_PRE_RANK2.394573-
DOCK_PRE_RANK4.014217-
DOCK_PRE_RANK4.770543-
DOCK_PRE_RANK4.936073-
DOCK_PRE_RANK3.885470-
DOCK_PRE_RANK3.632230-
DOCK_PRE_RANK3.667964-
DOCK_PRIMARY_POSE_ID5601-
DOCK_PRIMARY_POSE_ID13800-
DOCK_PRIMARY_POSE_ID16412-
DOCK_PRIMARY_POSE_ID21682-
DOCK_PRIMARY_POSE_ID23999-
DOCK_PRIMARY_POSE_ID33780-
DOCK_PRIMARY_POSE_ID37694-
DOCK_PRIMARY_POSE_ID43595-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;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:ALA40;A:ASN125;A:GLN124;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:SER86;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:CYS57;A:GLU18;A:GLY13;A:GLY15;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SCCCc2ccccc2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SCCCc2ccccc2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-23.428700-
DOCK_SCORE-30.853600-
DOCK_SCORE-24.523000-
DOCK_SCORE-21.947100-
DOCK_SCORE-22.492300-
DOCK_SCORE-26.232100-
DOCK_SCORE-18.652400-
DOCK_SCORE-23.785700-
DOCK_SCORE_INTER-25.172900-
DOCK_SCORE_INTER-33.383500-
DOCK_SCORE_INTER-25.909700-
DOCK_SCORE_INTER-22.697200-
DOCK_SCORE_INTER-26.502300-
DOCK_SCORE_INTER-26.508400-
DOCK_SCORE_INTER-17.846700-
DOCK_SCORE_INTER-17.451800-
DOCK_SCORE_INTER_KCAL-6.012446-
DOCK_SCORE_INTER_KCAL-7.973515-
DOCK_SCORE_INTER_KCAL-6.188428-
DOCK_SCORE_INTER_KCAL-5.421135-
DOCK_SCORE_INTER_KCAL-6.329968-
DOCK_SCORE_INTER_KCAL-6.331425-
DOCK_SCORE_INTER_KCAL-4.262613-
DOCK_SCORE_INTER_KCAL-4.168293-
DOCK_SCORE_INTER_NORM-0.868032-
DOCK_SCORE_INTER_NORM-1.151150-
DOCK_SCORE_INTER_NORM-0.893438-
DOCK_SCORE_INTER_NORM-0.782661-
DOCK_SCORE_INTER_NORM-0.913873-
DOCK_SCORE_INTER_NORM-0.914081-
DOCK_SCORE_INTER_NORM-0.615403-
DOCK_SCORE_INTER_NORM-0.601787-
DOCK_SCORE_INTRA1.744280-
DOCK_SCORE_INTRA2.529840-
DOCK_SCORE_INTRA1.386740-
DOCK_SCORE_INTRA0.750021-
DOCK_SCORE_INTRA4.009980-
DOCK_SCORE_INTRA0.276238-
DOCK_SCORE_INTRA-0.805697-
DOCK_SCORE_INTRA-6.333860-
DOCK_SCORE_INTRA_KCAL0.416614-
DOCK_SCORE_INTRA_KCAL0.604242-
DOCK_SCORE_INTRA_KCAL0.331217-
DOCK_SCORE_INTRA_KCAL0.179140-
DOCK_SCORE_INTRA_KCAL0.957768-
DOCK_SCORE_INTRA_KCAL0.065978-
DOCK_SCORE_INTRA_KCAL-0.192438-
DOCK_SCORE_INTRA_KCAL-1.512817-
DOCK_SCORE_INTRA_NORM0.060148-
DOCK_SCORE_INTRA_NORM0.087236-
DOCK_SCORE_INTRA_NORM0.047818-
DOCK_SCORE_INTRA_NORM0.025863-
DOCK_SCORE_INTRA_NORM0.138275-
DOCK_SCORE_INTRA_NORM0.009525-
DOCK_SCORE_INTRA_NORM-0.027783-
DOCK_SCORE_INTRA_NORM-0.218409-
DOCK_SCORE_KCAL-5.595851-
DOCK_SCORE_KCAL-7.369259-
DOCK_SCORE_KCAL-5.857220-
DOCK_SCORE_KCAL-5.241977-
DOCK_SCORE_KCAL-5.372196-
DOCK_SCORE_KCAL-6.265432-
DOCK_SCORE_KCAL-4.455051-
DOCK_SCORE_KCAL-5.681119-
DOCK_SCORE_NORM-0.807885-
DOCK_SCORE_NORM-1.063920-
DOCK_SCORE_NORM-0.845620-
DOCK_SCORE_NORM-0.756798-
DOCK_SCORE_NORM-0.775598-
DOCK_SCORE_NORM-0.904556-
DOCK_SCORE_NORM-0.643186-
DOCK_SCORE_NORM-0.820196-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_FORMULAC19H21N5O3S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.702670-
DOCK_SOURCE_LOGP2.460000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_MW431.543000-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
DOCK_SOURCE_NAMENMT-TY0923-
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_RINGS3.000000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA144.950000-
DOCK_SOURCE_TPSA143.960000-
DOCK_STRAIN_DELTA36.387336-
DOCK_STRAIN_DELTA33.520396-
DOCK_STRAIN_DELTA38.393247-
DOCK_STRAIN_DELTA32.015777-
DOCK_STRAIN_DELTA42.359506-
DOCK_STRAIN_DELTA28.799395-
DOCK_STRAIN_DELTA28.912353-
DOCK_STRAIN_DELTA26.628178-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS431.1085815320001Da
FORMULAC19H21N5O3S2-
HBA7-
HBD5-
LOGP2.7026700000000003-
MOL_WEIGHT431.5430000000002g/mol
QED_SCORE0.16043875230965654-
ROTATABLE_BONDS8-
TPSA144.95000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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 dockmulti_91311c650f2e_T08 4
native pose available
 3.685796895602662 -30.8536 13 0.68 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 4
native pose available
 4.545654326349949 -23.7857 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 4.6469712824838325 -18.6524 6 0.50 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 3
native pose available
 4.893433566307431 -26.2321 10 0.77 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 7
native pose available
 5.587246581638521 -23.4287 17 0.85 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 5.597812162690021 -24.523 16 0.76 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 4
native pose available
 5.9714898924218405 -21.9471 12 0.67 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 6
native pose available
 6.757643329791728 -22.4923 13 0.81 - Best pose
T08 — T08 4 poses · report dockmulti_91311c650f2e_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
947 3.685796895602662 -1.15115 -30.8536 10 13 13 0.68 0.50 0.40 0.60 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 33.5 Open pose
945 4.01589966986883 -1.16385 -39.1929 11 14 13 0.68 0.50 0.40 0.60 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 24.0 Open pose
946 5.099464498447895 -1.16396 -39.3269 9 13 13 0.68 0.67 0.60 0.80 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 31.2 Open pose
948 11.261270625310344 -1.08614 -27.3435 7 20 15 0.79 0.33 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 46.1 Open pose
T18 — T18 4 poses · report dockmulti_91311c650f2e_T18
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
1508 4.545654326349949 -0.601787 -23.7857 4 17 10 0.77 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 26.6 Open pose
1510 6.278580802045207 -0.668175 -16.8338 8 15 10 0.77 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 32.2 Open pose
1509 7.008371354667256 -0.695582 -17.2833 2 16 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 32.0 Open pose
1507 7.438275695918752 -0.644618 -24.9097 4 12 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 30.1 Open pose
T16 — T16 2 poses · report dockmulti_91311c650f2e_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
3053 4.6469712824838325 -0.615403 -18.6524 7 12 6 0.50 - - - - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 28.9 Open pose
3052 7.663031767295704 -0.84589 -24.7448 9 14 10 0.83 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.1 Open pose
T15 — T15 3 poses · report dockmulti_91311c650f2e_T15
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
2938 4.893433566307431 -0.914081 -26.2321 6 18 10 0.77 - - - - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 28.8 Open pose
2939 5.91595891871275 -0.7364 -22.3903 7 14 9 0.69 - - - - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 33.3 Open pose
2937 8.757853424058045 -0.880444 -26.2327 8 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 33.6 Open pose
T03 — T03 7 poses · report dockmulti_91311c650f2e_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
2283 5.587246581638521 -0.868032 -23.4287 4 19 17 0.85 0.43 0.60 0.60 - no geometry warning; 10 clashes; 9 protein contact clashes; high strain Δ 36.4 Open pose
2281 6.505309085875486 -0.806459 -25.853 4 15 13 0.65 0.29 0.20 0.20 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 32.2 Open pose
2278 7.089451804269929 -0.922707 -32.0998 4 20 18 0.90 0.29 0.20 0.20 - no geometry warning; 11 clashes; 13 protein contact clashes; high strain Δ 39.3 Open pose
2282 7.75755817382527 -0.990903 -25.5451 4 19 17 0.85 0.29 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.8 Open pose
2279 8.382404387946393 -0.933107 -27.3468 4 18 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 36.2 Open pose
2284 10.751445528226279 -0.967121 -26.3674 4 16 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
2280 12.509670080167565 -0.881243 -31.503 7 15 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 29.5 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_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
1215 5.597812162690021 -0.893438 -24.523 5 21 16 0.76 0.14 0.17 0.17 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 38.4 Open pose
1212 6.399801172572356 -0.867267 -31.1176 9 13 10 0.48 0.00 0.00 0.00 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 39.5 Open pose
1213 8.36934802716161 -0.865914 -22.5926 3 19 14 0.67 0.29 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.9 Open pose
1214 8.394175177881948 -0.988746 -29.6316 12 16 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 37.2 Open pose
T11 — T11 4 poses · report dockmulti_91311c650f2e_T11
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
1166 5.9714898924218405 -0.782661 -21.9471 3 17 12 0.67 0.20 0.20 0.25 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 32.0 Open pose
1167 6.328841122786455 -0.820539 -23.1705 8 20 14 0.78 0.20 0.20 0.25 - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 32.3 Open pose
1165 7.878558658148589 -0.777158 -21.8061 1 17 12 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 38.4 Open pose
1164 9.615793555772534 -0.764226 -27.7249 7 16 14 0.78 0.80 0.80 0.75 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 32.0 Open pose
T12 — T12 6 poses · report dockmulti_91311c650f2e_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
1056 6.757643329791728 -0.913873 -22.4923 12 14 13 0.81 0.50 0.50 0.50 - no geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 42.4 Open pose
1054 6.892013669930548 -0.954315 -23.4905 12 14 13 0.81 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.0 Open pose
1053 7.723839908221002 -0.918774 -23.8187 8 18 15 0.94 0.33 0.30 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.2 Open pose
1052 8.422637548759578 -0.93638 -33.6314 9 14 13 0.81 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 30.0 Open pose
1055 9.119079605330361 -0.970755 -26.4205 11 14 13 0.81 0.42 0.30 0.30 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 33.1 Open pose
1051 10.248109841291988 -0.758542 -28.9482 8 18 15 0.94 0.25 0.30 0.50 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
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