Ligand profile
CHEMBL504769
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL504769- UniProt (similar protein)
P01256- pchembl
- 7.690 (~20.4 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1345.1
- −1 ≤ LogP ≤ 5 -11.27
- MW ≤ 500 Da 3454.1
- LogP ≤ 5 -11.27
- H-bond donors ≤ 5 48
- H-bond acceptors ≤ 10 43
- Rotatable bonds ≤ 10 107
- TPSA ≤ 140 Ų 1345.1
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChI=1S/C161H250N46O39/c1-81(2)62-106(184-121(215)76-177-133(221)89(17)181-140(228)107(63-82(3)4)190-137(225)102(51-34-37-57-172-159(165)166)186-144(232)112(69-98-73-171-80-180-98)195-157(245)131(92(20)211)205-155(243)128(87(13)14)201-147(235)111(183-93(21)212)68-97-72-175-100-49-32-31-48-99(97)100)142(230)191-108(64-83(5)6)143(231)198-116(79-209)149(237)187-103(52-35-38-58-173-160(167)168)139(227)197-115(78-208)135(223)178-74-120(214)176-75-122(216)199-126(85(9)10)154(242)202-127(86(11)12)153(241)188-104(53-39-59-174-161(169)170)136(224)185-101(50-33-36-56-162)138(226)193-113(70-119(163)213)145(233)192-110(67-96-46-29-24-30-47-96)146(234)203-129(88(15)16)158(246)207-61-41-55-118(207)151(239)204-130(91(19)210)156(244)196-114(71-124(218)219)148(236)200-125(84(7)8)152(240)179-77-123(217)206-60-40-54-117(206)150(238)194-109(66-95-44-27-23-28-45-95)141(229)182-90(18)134(222)189-105(132(164)220)65-94-42-25-22-26-43-94/h22-32,42-49,72-73,80-92,101-118,125-131,175,208-211H,33-41,50-71,74-79,162H2,1-21H3,(H2,163,213)(H2,164,220)(H,171,180)(H,176,214)(H,177,221)(H,178,223)(H,179,240)(H,181,228)(H,182,229)(H,183,212)(H,184,215)(H,185,224)(H,186,232)(H,187,237)(H,188,241)(H,189,222)(H,190,225)(H,191,230)(H,192,233)(H,193,226)(H,194,238)(H,195,245)(H,196,244)(H,197,227)(H,198,231)(H,199,216)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,239)(H,205,243)(H,218,219)(H4,165,166,172)(H4,167,168,173)(H4,169,170,174)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-/m0/s1InChI=1S/C161H250N46O39/c1-81(2)62-106(184-121(215)76-177-133(221)89(17)181-140(228)107(63-82(3)4)190-137(225)102(51-34-37-57-172-159(165)166)186-144(232)112(69-98-73-171-80-180-98)195-157(245)131(92(20)211)205-155(243)128(87(13)14)201-147(235)111(183-93(21)212)68-97-72-175-100-49-32-31-48-99(97)100)142(230)191-108(64-83(5)6)143(231)198-116(79-209)149(237)187-103(52-35-38-58-173-160(167)168)139(227)197-115(78-208)135(223)178-74-120(214)176-75-122(216)199-126(85(9)10)154(242)202-127(86(11)12)153(241)188-104(53-39-59-174-161(169)170)136(224)185-101(50-33-36-56-162)138(226)193-113(70-119(163)213)145(233)192-110(67-96-46-29-24-30-47-96)146(234)203-129(88(15)16)158(246)207-61-41-55-118(207)151(239)204-130(91(19)210)156(244)196-114(71-124(218)219)148(236)200-125(84(7)8)152(240)179-77-123(217)206-60-40-54-117(206)150(238)194-109(66-95-44-27-23-28-45-95)141(229)182-90(18)134(222)189-105(132(164)220)65-94-42-25-22-26-43-94/h22-32,42-49,72-73,80-92,101-118,125-131,175,208-211H,33-41,50-71,74-79,162H2,1-21H3,(H2,163,213)(H2,164,220)(H,171,180)(H,176,214)(H,177,221)(H,178,223)(H,179,240)(H,181,228)(H,182,229)(H,183,212)(H,184,215)(H,185,224)(H,186,232)(H,187,237)(H,188,241)(H,189,222)(H,190,225)(H,191,230)(H,192,233)(H,193,226)(H,194,238)(H,195,245)(H,196,244)(H,197,227)(H,198,231)(H,199,216)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,239)(H,205,243)(H,218,219)(H4,165,166,172)(H4,167,168,173)(H4,169,170,174)/t89-,90-,91+,92+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,125-,126-,127-,128-,129-,130-,131-/m0/s1
DJNZEIOMSBZSIW-DTFUFJKDSA-NDJNZEIOMSBZSIW-DTFUFJKDSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL504769 →
- UniProt UniProt P01256 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL504769”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).