FAIRMol

OHD_Leishmania_136

ID 604

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (12)
2D structure

SMILES: CCN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1

Formula: C22H22N7O+ | MW: 400.46600000000007

LogP: 2.2607999999999997 | TPSA: 125.15999999999998

HBA/HBD: 7/2 | RotB: 6

InChIKey: ASBJYAZYFSRQAB-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2 P-gp efflux flag

Functional group

Carbonyl Ketone Primary amine ×2 Tertiary amine

Ring system

Benzene ×2 Pyrimidine Pyrazine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.977028-
DOCK_BASE_INTER_RANK-0.968364-
DOCK_BASE_INTER_RANK-1.289390-
DOCK_BASE_INTER_RANK-0.716483-
DOCK_BASE_INTER_RANK-0.789709-
DOCK_BASE_INTER_RANK-0.603942-
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_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.871555-
DOCK_FINAL_RANK5.617400-
DOCK_FINAL_RANK2.918645-
DOCK_FINAL_RANK6.191922-
DOCK_FINAL_RANK6.177840-
DOCK_FINAL_RANK7.529587-
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_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:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:LEU1791-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU931-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
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:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1781-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
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_MAX_CLASH_OVERLAP0.687531-
DOCK_MAX_CLASH_OVERLAP0.688264-
DOCK_MAX_CLASH_OVERLAP0.677484-
DOCK_MAX_CLASH_OVERLAP0.688247-
DOCK_MAX_CLASH_OVERLAP0.677093-
DOCK_MAX_CLASH_OVERLAP0.691758-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.738735-
DOCK_PRE_RANK5.323301-
DOCK_PRE_RANK1.834632-
DOCK_PRE_RANK5.841259-
DOCK_PRE_RANK5.416034-
DOCK_PRE_RANK6.287524-
DOCK_PRIMARY_POSE_ID3391-
DOCK_PRIMARY_POSE_ID6701-
DOCK_PRIMARY_POSE_ID10638-
DOCK_PRIMARY_POSE_ID20766-
DOCK_PRIMARY_POSE_ID30865-
DOCK_PRIMARY_POSE_ID34689-
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_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU179;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:THR180;A:TYR162;A:TYR178;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3[nH+]cncc3n2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1-
DOCK_SCAFFOLDO=C(c1ccccc1)c1ccc(NCc2cnc3ncncc3[nH+]2)cc1-
DOCK_SCORE-29.074300-
DOCK_SCORE-24.125200-
DOCK_SCORE-35.171300-
DOCK_SCORE-20.066900-
DOCK_SCORE-22.507700-
DOCK_SCORE-19.131600-
DOCK_SCORE_INTER-29.310800-
DOCK_SCORE_INTER-29.050900-
DOCK_SCORE_INTER-38.681600-
DOCK_SCORE_INTER-21.494500-
DOCK_SCORE_INTER-23.691300-
DOCK_SCORE_INTER-18.118300-
DOCK_SCORE_INTER_KCAL-7.000767-
DOCK_SCORE_INTER_KCAL-6.938691-
DOCK_SCORE_INTER_KCAL-9.238945-
DOCK_SCORE_INTER_KCAL-5.133875-
DOCK_SCORE_INTER_KCAL-5.658572-
DOCK_SCORE_INTER_KCAL-4.327483-
DOCK_SCORE_INTER_NORM-0.977028-
DOCK_SCORE_INTER_NORM-0.968364-
DOCK_SCORE_INTER_NORM-1.289390-
DOCK_SCORE_INTER_NORM-0.716483-
DOCK_SCORE_INTER_NORM-0.789709-
DOCK_SCORE_INTER_NORM-0.603942-
DOCK_SCORE_INTRA0.236484-
DOCK_SCORE_INTRA4.925700-
DOCK_SCORE_INTRA3.510250-
DOCK_SCORE_INTRA1.306900-
DOCK_SCORE_INTRA1.183550-
DOCK_SCORE_INTRA-1.013370-
DOCK_SCORE_INTRA_KCAL0.056483-
DOCK_SCORE_INTRA_KCAL1.176484-
DOCK_SCORE_INTRA_KCAL0.838409-
DOCK_SCORE_INTRA_KCAL0.312148-
DOCK_SCORE_INTRA_KCAL0.282686-
DOCK_SCORE_INTRA_KCAL-0.242039-
DOCK_SCORE_INTRA_NORM0.007883-
DOCK_SCORE_INTRA_NORM0.164190-
DOCK_SCORE_INTRA_NORM0.117008-
DOCK_SCORE_INTRA_NORM0.043563-
DOCK_SCORE_INTRA_NORM0.039452-
DOCK_SCORE_INTRA_NORM-0.033779-
DOCK_SCORE_KCAL-6.944280-
DOCK_SCORE_KCAL-5.762208-
DOCK_SCORE_KCAL-8.400524-
DOCK_SCORE_KCAL-4.792899-
DOCK_SCORE_KCAL-5.375874-
DOCK_SCORE_KCAL-4.569506-
DOCK_SCORE_NORM-0.969145-
DOCK_SCORE_NORM-0.804174-
DOCK_SCORE_NORM-1.172380-
DOCK_SCORE_NORM-0.668896-
DOCK_SCORE_NORM-0.750258-
DOCK_SCORE_NORM-0.637721-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.120708-
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_NORM0.004024-
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_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_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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC22H22N7O+-
DOCK_SOURCE_FORMULAC22H22N7O+-
DOCK_SOURCE_FORMULAC22H22N7O+-
DOCK_SOURCE_FORMULAC22H22N7O+-
DOCK_SOURCE_FORMULAC22H22N7O+-
DOCK_SOURCE_FORMULAC22H22N7O+-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_LOGP2.260800-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_MW400.466000-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_TB2022_20-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_NAMEOHD_Leishmania_136-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA125.160000-
DOCK_SOURCE_TPSA125.160000-
DOCK_SOURCE_TPSA125.160000-
DOCK_SOURCE_TPSA125.160000-
DOCK_SOURCE_TPSA125.160000-
DOCK_SOURCE_TPSA125.160000-
DOCK_STRAIN_DELTA14.213667-
DOCK_STRAIN_DELTA16.901646-
DOCK_STRAIN_DELTA30.066890-
DOCK_STRAIN_DELTA17.844381-
DOCK_STRAIN_DELTA24.696755-
DOCK_STRAIN_DELTA32.701046-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS400.18803474409Da
FORMULAC22H22N7O+-
HBA7-
HBD2-
LOGP2.2607999999999997-
MOL_WEIGHT400.46600000000007g/mol
QED_SCORE0.4755414438423078-
ROTATABLE_BONDS6-
TPSA125.15999999999998A^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
T07 T07 dockmulti_91311c650f2e_T07 3
native pose available
 2.918645301259482 -35.1713 16 0.84 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 3
native pose available
 4.871554615950786 -29.0743 16 0.80 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 3
native pose available
 5.61739952751597 -24.1252 14 0.74 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 1
native pose available
 6.177839531044456 -22.5077 12 0.92 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 1
native pose available
 6.191922249279758 -20.0669 11 0.61 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 1
native pose available
 7.529586783836525 -19.1316 9 0.75 - Best pose
T07 — T07 3 poses · report dockmulti_91311c650f2e_T07
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
200 2.918645301259482 -1.28939 -35.1713 6 19 16 0.84 0.67 0.80 0.80 - no geometry warning; 14 clashes; 1 protein contact clash; high strain Δ 30.1 Open pose
198 3.4857649756395244 -1.30032 -39.2797 7 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 13.4 Open pose
199 3.5384688680939567 -1.33737 -41.1817 8 18 16 0.84 0.83 0.80 0.80 - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 14.8 Open pose
T03 — T03 3 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
73 4.871554615950786 -0.977028 -29.0743 11 20 16 0.80 0.57 0.60 0.60 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 14.2 Open pose
72 4.920939656575616 -0.906016 -27.9161 8 20 16 0.80 0.29 0.40 0.40 - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
74 6.1211022903103665 -0.920577 -27.9753 8 20 16 0.80 0.29 0.40 0.40 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 28.0 Open pose
T04 — T04 3 poses · report dockmulti_91311c650f2e_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
114 5.61739952751597 -0.968364 -24.1252 8 14 14 0.74 1.00 1.00 1.00 - no geometry warning; 17 clashes; 9 protein contact clashes; moderate strain Δ 16.9 Open pose
115 8.529431868867388 -0.800001 -22.4192 4 13 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.8 Open pose
113 9.396995160084744 -1.12397 -31.1384 5 15 14 0.74 0.67 0.80 0.80 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 20.6 Open pose
T15 — T15 1 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
23 6.177839531044456 -0.789709 -22.5077 7 16 12 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 24.7 Open pose
T11 — T11 1 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
250 6.191922249279758 -0.716483 -20.0669 2 20 11 0.61 0.00 0.00 0.00 - no geometry warning; 15 clashes; 11 protein contact clashes; moderate strain Δ 17.8 Open pose
T16 — T16 1 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
48 7.529586783836525 -0.603942 -19.1316 2 13 9 0.75 - - - - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 32.7 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

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